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3rd, Cheatham T E
Abas, S
Abbruzzetti, S
Abbruzzetti, Stefania
Aboul-Ela, F
Abrescia, N G
Achab, El R
Acosta, G A
Adan, J
Aguilar, Helena
Agut, Montserrat
Aherne, W
Albericio, F
Aleman, C
Alhambra, C
Allegri, A
Almansa, C
Alonso, M
Alonso, D
Alvarez-Builla, J
Alvarez-garcia, Daniel
Amat, M
Anand, A
Andrews, David L
Andrisano, V
Angyan, Janos G
Arce, M P
Arenas, G
Arroniz, C
Arroyo, P
Arya, S
Asensio, J L
Astegno, A
Austria, C
Avino, A
Aymami, Juan
Azorin, F
B, Perez
Bachi, A
Badia, A
Badia, Albert
Balart, Josep
Ballester, S
Banos, Eladi J
Banos, J E
Barniol-Xicota, M
Barone, V
Barone, Vincenzo
Barril, Xavier
Barril, X
Bartolini, M
Basche, Thomas
Bastida, J
Baurin, N
Baurin, Nicolas
Bech, N
Beijersbergen, Roderick L
Beljonne, David
Beljonne, D
Bello, D
Beswick, M C
Beswick, M
Bettati, S
Bidon-Chanal, A
BidonChanal, A
Bikiel, D E
Bikiel, D
Blas, J R
Boechi, L
Bofill, J M
Bolea, I
Bolognesi, M
Bolos, J
Bonifaci, Núria
Borgognoni, J
Borrell, J I
Bosch, J
Bostner, Josefine
Box, G
Boxall, K
Boxall, F
Brancolini, G
Brandon, Haven A
Brogioni, S
Brough, P
Brough, P A
Brunet, Joan
Bruno, S
Burgos, C
Burnstein, Kerry L
Bustelo, Xosé R
Butler, K T
Cacciatori, E
Caizzi, Livia
Camarasa, J
Camins, A
Cammi, Roberto
Campanera, J M
Campanera, Josep M
Campillo, N E
Camps, P
Camps, Pelayo
Canal, I
Cansfield, J E
Capece, L
Caprasecca, Stefano
Cardenas, C
Carlson, Kathryn E
Carreiras, M C
Carrillo, O
Castano, T
Castillo, M
Castro, A
Catalanotti, B
Catti, F
Cavasotto, Claudio N
Cavasotto, CN
Center for History and New Media
Cheatham, T E
Chene, P
Cheung, K M
Chioua, M
Chipot, Christophe
Cirera, J
Clarke, Robert
Climent, Fina
Clos, M V
Clos, Maria Victoria
Codina, C
Collier, A
Collins, I
Colominas, C
Conde, S
Conejeros, P
Corbella, Marina
Corni, Stefano
Corni, S
Correale, S
Cozzini, P
Cramer, C J
Crespo, A
Cristobal-Lecina, E
Cruz, X
Cruz, De La X
Cruz, La X
Cubero, E
Cuenca, J
Curmi, Paul M G
Curutchet, Carles
Curutchet, Carles
Dafni, T
Dans, P D
Datta, H
Davies, N G
Davies, N
Davis, B
De Simone, A
Defelipe, Lucas
DeGrado, W F
Dehez, Francois
Delcanale, Pietro
Dewilde, S
Di Croce, Luciano
Di Felice, R
Di Pietro, O
Diema, C
Dikshit, K L
Doctorovich, F
Dominici, P
Dorronsoro, I
Doust, Alexander B
Droghetti, E
Drysdale, M J
Drysdale, M
Duque, M D
Dvir, H
Dymock, B W
Dymock, B
Eccles, S A
Eccles, S
Eleuterio, A
Elguero, Jose
Eritja, R
Escolano, C
Escubedo, E
Espargaro, A
Esteller, Manel
Estelrich, J
Estienne, FreÃÅdeÃÅric
Estienne, Frederic
Estrin, D A
Estrin, D
Extremera, Ana I
Faggiano, S
Fanfrlik, J
Farrera, J A
Faustino, I
Faustino, Ignacio
Fdez Galvan, I
Federico, A
Feis, A
Feist, Florian A
Felice, Di R
Fernandez-Recio, J
Ferrer, C
Ferrer-Costa, C
Ferrer-Costa, Carles
Figueras, Agnes
Finch, H
Fink, A
Flores-Morales, P
Foloppe, N
Foloppe, Nicolas
Font-Bardia, Mercè
Formosa, X
Fornander, Tommy
Forti, F
Forti, Flavio
Fradera, X
Franceschetti, Alberto
Frieden, M
Frigole-Vivas, M
Frigolé-Vivas, Marta
Fromont, C
Fuentes-Cabrera, M
Fuertes, A
Fusco, A
Gabba, M
Gago, F
Galdeano, C
Galeone, A
Gallego, J
Garcia, A G
Garcia, R G
Garcia, Guimil R
Garcia, S
García, Nadia
Garcia-Echeverria, C
Garcia-Mata, Rafael
Garcia-Palomero, E
Garcia-Rafes, S
Garmendia-Doval, Beatriz
Gazzarrini, Sabrina
Gelpi, J L
Germani, F
Gil, C
Gil, Miguel
Girona, V
Gomez, T
Gomez, E
Gomez, Elena
Gómez-Baldó, Laia
Gomez-Esque, A
Gonzalez, C
Gonzalez-Garcia, C
Gonzalez-Muñoz, GC
Gorbig, D M
Gowan, S
Grandi, E
Grant, K
Grenier, Francois
Grondelle, Rienk
Guallar, V
Guccione, S
Guerrero, A
Guillou, C
Guilloux, Le V
Guimil-Garcia, R
Guiu, C
Gunsteren, W F
Gutierrez-Oliva, S
Hade, M D
Halonen, Pasi
Hammock, B D
Hardcastle, A
Harel, M
Hartsell, Lydia R
Hayes, A
Hennebicq, E
Hernandez, J
Hernandez, B
Hidalgo-Fernandez, P
Hobza, P
Holmes, J L
Hospital, A
Hossein-Nejad, Hoda
Howes, R
Hubbard, R E
Hubbard, Roderick E
Huertas, Oscar
Huertas, O
Huxter, Vanessa M
Illas, F
Inestrosa, N C
Isambert, N
Islam, Abul
Jacob, Josemon
James, K
Jansen, Maurice Phm
Jensen, M R
Jones, K
Jordan, A M
Juarez-Jimenez, J
Juárez-Jiménez, Jordi
Juhos, Szilveszter
Junyent, F
Jurecka, P
Jurinovich, Sandro
Kalko, S G
Kalusa, A
Karlsson, Elin
Katzenellenbogen, John
Ke, H
Kielland, N
Kim, Jeongho
Kiyotani, Kazuma
Klamt, A
Klamt, Andreas
Knipp, M
Kolar, M
Kongsted, Jacob
Kroemer, Romano T
Krueger, Brent P
Kubica, Aleksander
Lama, A
Lamb, R A
Lamuela Raventos, R M
Lankas, F
Lanzarotti, Esteban
Lavilla, R
Le Guilloux, V
Leon, R
Lepsik, M
Lizondo, M
Llabres, S
Llabrés, Salomé
Llor, N
Lockie, A
Lopez, M G
Lopez, J M
Lopez, B
Lopez, M
Lopez-Bes, J M
Lozano, O
Lozano, J J
Lozoya, E
Lu, C
Lucas, F
Luisi, B
Luque, F J
Luque, Javier F
Luque, Javier
Luque, F.Javier
Ma, C
Mancini, F
Mancini, M
Manez, P A
Manez, Arroyo P
Marchan, I
Marco, E
Marco, J L
Marco-Contelles, J
Marquez, M
Marshall, S
Marti, M A
Marti, M
Marti, Marcelo
Martin-Santamaria, S
Martinell, Marc
Martinez, A
Martins, V
Martins, C
Martrat, Griselda
Massey, A
Matthews, T P
Matthews, T
Maupetit, J
McDonald, E
Mdo, Carreiras C
Media, Center History New
Medina, M
Mendes, E
Mennucci, B
Mennucci, Benedetta
Merrett, A
Meyer, T
Migliore, A
Miguel, M
Mila, J
Milani, M
Minguillon, C
Mirkovic, Tihana
Mitjans, F
Moens, L
Molina, J
Molins, E
Monte, Del M
Monte-Millan, M
Montero, M T
Monti, Susanna
Morales, J C
Moreno, F J
Morgillo, C M
Morin, Jean-Francois
Morley, S D
Morley, David S
Moroni, Anna
Morral, J
Morreale, A
Mozzarelli, A
Muellen, Klaus
Munoz, P
Munoz, J
Munoz, L
Munoz-Losa, Aurora
Munoz-Losa, A
Munoz-Muriedas, J
Munoz-Muriedas, Jordi
Munoz-Ruiz, P
Munoz-Torrero, D
Munoz-Torrero, Diego
Muñoz-Torrero, D
Murray, J B
Mushiroda, Taisei
Nadra, A
Naesens, L
Naesens, Lieve
Nakamura, Yusuke
Nardini, M
Negri, A
Neugebauer, Johannes
Nevedomskaya, Ekaterina
Nonell, Santi
Northfield, C J
Novoa, Eva Maria
Novoderezhkin, Vladimir I
Noy, A
O'Reilly, Edward J
Olaya-Castro, Alexandra
Oliveira, A
Ordejon, P
Orozco, Modesto
Orozco, M
Otyepka, M
O{'}Reilly, Edward J
P, Pallante
Pacareu, C
Padfield, A
Pallas, M
Palomo, V
Paola, I
Parkesh, R
Parsons, R
Patterson, L
Pawaria, S
Pearl, L H
Pearl, L
Pedone, E
Perez, A
Perez, C
Perez, D I
Perez, M
Perez, B
Perez-Areales, F J
Perez-Areales, J
Perez-Castillo, A
Perez-Garcia, M L
Perissinotti, L L
Perspicace, S
Petruk, A A
Pigni, N B
Pinto, L H
Poater, J
Poater, Jordi
Poole, R K
Portugal, J
Pouplana, R
Pouplana, Lluis Ribas
Pouplana, Ramon
Powers, M V
Preciado, S
Prodromou, C
Pubill, D
Puig-Parellada, P
Pujana, Miguel Angel
Radimerski, T
Radusky, Leandro
Ragusa, I M
Ramirez, L
Ramon, R
Ramsay, R R
Ratia, M
Ray, S
Raynaud, F I
Raynaud, F
Rayo, J
Relat, J
Rey-Carrizo, M
Rey-Carrizo, Matias
Ribas, J
Richardson, C
Riera, A
Rinaldi, D
Rios, C
Rios-Ruiz, S
Robertson, A
Robertson, A G
Roca, R
Rodolfo, L
Rodrigo, M M
Rodríguez-Amigo, Beatriz
Rodriguez-Franco, M I
Rodríguez-pascau, Laura
Rodríguez-Peña, Ana B
Rodríguez-Vida, Alejo
Roitberg, A
Rondeau-Gagne, Simon
Rosell, G
Rosenberry, T L
Rotger, Gabriel
Roughley, S D
Rowlands, M
Rubio, L
Rueda, M
Ruiz, J
Ruiz-Carmona, Sergio
Ruiz-Lopez, M F
Ruiz-Rodriguez, J
Russo, Vincenzo
Sabate, R
Salichs, A
Salmona, M
Samadi, A
Sanchez, J
Scapozza, Leonardo
Scarpellini, M
Schmidtke, P
Schmidtke, Peter
Schoepfer, J
Scholes, Gregory D
Scholes, G D
Seco, J
Seco, Jesus
Segarra, V
Serra-Musach, Jordi
Serrano, F G
Sessler, J L
Sethi, D
Sgroi, Dennis C
Shakked, Z
Sharp, S Y
Sharp, S
Shepherd, M
Sheridan, L
Silbey, Robert J
Silbey, R J
Silman, I
Silva, C H
Silva, E
Silva, D B
Simmonite, H
Simon, D
Singh, S
Smith, B D
Smulevich, G
Sola, M
Sola, Miquel
Sola, I
Soler, María Teresa
Soliva, R
Soliva, Robert
Soteras, I
Souaille, Catherine
Sponer, J
Sponer, J E
Spyrakis, F
Stål, Olle
Subirana, J A
Summer, Andrea
Sumpter, B G
Surgenor, A
Sussman, J L
Svozil, D
Tabares, C
Talavera, D
Tapia-Rojas, C
Tenorio, Gizeh Pérez
Thakur, N
Timms, D
Tomasi, J
Tomasi, Jacopo
Torda, A E
Toro-Labbe, A
Torre, B G
Torres, E
Tretiak, Sergei
Truhlar, D G
Tuffery, P
Turjanski, Adrián G
Unzeta, M
Urban, F
Urruticoechea, Ander
Usan, P
Valencia, A
Valenti, M
Valenzuela, R
Valls, O
Vallverdu-Queralt, A
Van Averbeke, Bernard
Vazquez, S
Vázquez, Santiago
Vazquez-Mayagoita, A
Vazquez-Mayagoitia, A
Verdaguer, E
Viani, Lucas
Viappiani, C
Viappiani, Cristiano
Viayna, E
Vicente-Garcia, E
Viladomat, F
Vilaseca, M
Villanueva, Alberto
Villarroya, M
Vivas, N M
Vizoso, Miguel
Voityuk, Alexander A
Walls, S
Walmsley, D L
Wandosell, F
Wang, H
Wang, J
Wayne, J
Webb, P
Westermaier, Yvonne
Wilk, Krystyna E
Wilson, J L
Wong, D M
Wong, Cathy Y
Wood, M
Workman, P
Wright, L
Yeh, S R
Zaccaro, L
Zembutsu, Hitoshi
Zgarbova, M
Zunger, Alex
Zwart, Wilbert
Journal Article
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2011
2010
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2001
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&
10
1007
2-Aminopurine/analogs & derivatives; Base Composition; Base Sequence; Binding Sites; Chemistry
2-dimensional electronic spectroscopy
2-Propanol/chemistry; Binding Sites; Crystallography
2-Ring/chemical synthesis/chemistry/pharmacology; Humans; Models
2nd-order perturbation-theory
3/antagonists
4
4+2 cycloadditions
5-HT3/agonists; Static Electricity; Sterol O-Acyltransferase/antagonists & inhibitors; Thermodynamics; Water/chemistry
50;
á peptides
ab-initio
Abnormal/chemistry
Abnormal/chemistry/metabolism; Ligands; Models
Abnormal/chemistry; Ligands; Models
ABO Blood-Group System; Glycoproteins/blood; Humans; Kinetics; Light; Scattering
Absorption; Arabidopsis; Arabidopsis Proteins/chemistry/genetics/metabolism; Carbon Monoxide/metabolism; Hemoglobins/chemistry/genetics/metabolism; Histidine; Kinetics; Lasers; Ligands; Molecular Dynamics Simulation; Mutant Proteins/chemistry/genetics/met
Absorption; Arabidopsis; Arabidopsis Proteins/chemistry/genetics/metabolism; Carbon Monoxide/metabolism; Hemoglobins/chemistry/genetics/metabolism; Histidine; Kinetics; Lasers; Ligands; Molecular Dynamics Simulation; Mutant Proteins/chemistry/genetics/met
Acetaldehyde/chemistry; Ethane/chemistry; Fluorobenzenes/chemistry; Models
Acetates; Arginine/chemistry; Aspartic Acid/chemistry; Chloroform; Energy Transfer; Guanidine; Ions; Numerical Analysis
Acetylcholinesterase/chemistry/metabolism;
Acetylcholinesterase/chemistry/metabolism; Animals; Binding Sites; Catalase/chemistry/metabolism; Computer Simulation; Humans; Ions/chemistry/metabolism; Models
Acetylcholinesterase/chemistry/metabolism; Animals; Calcium/antagonists & inhibitors/metabolism; Calcium Channel Blockers/chemical synthesis/chemistry/pharmacology; Calcium Channels
Acetylcholinesterase/chemistry; Alzheimer Disease/drug therapy; Amyloid beta-Protein/antagonists & inhibitors/chemistry; Animals; Binding Sites; Butyrylcholinesterase/chemistry; Cattle; Cell Line
Acetylcholinesterase/chemistry; Alzheimer Disease/drug therapy; Amyloid Precursor Protein Secretases/antagonists & inhibitors/chemistry; Animals; Aspartic Acid Endopeptidases/antagonists & inhibitors/chemistry; Binding Sites/drug effects; Butyrylcholinest
Acetylcholinesterase/chemistry; Alzheimer Disease/drug therapy; Animals; Cholinesterase Inhibitors/chemical synthesis/chemistry/therapeutic use; Computational Biology/methods; Drug Design; Humans; Models
Acetylcholinesterase/chemistry; Aminoquinolines/chemistry/pharmacology; Animals; Binding Sites; Chlorine/chemistry; Cholinesterase Inhibitors/chemistry/pharmacology; Computer Simulation; Crystallization; Crystallography
Acetylcholinesterase/chemistry; Aminoquinolines/chemistry; Animals; Anions; Catalytic Domain; Cattle; Cholinesterase Inhibitors/chemistry; Erythrocytes/enzymology; Formamides/chemistry; Glycine/chemistry; Heterocyclic Compounds with 4 or More Rings/chemis
Acetylcholinesterase/chemistry; Aminoquinolines/chemistry; Animals; Anions; Catalytic Domain; Cattle; Cholinesterase Inhibitors/chemistry; Erythrocytes/enzymology; Formamides/chemistry; Glycine/chemistry; Heterocyclic Compounds with 4 or More Rings/chemis
Acetylcholinesterase/chemistry; Amyloid beta-Protein/chemistry; Animals; Binding Sites; Butyrylcholinesterase/chemistry; Cattle; Cholinesterase Inhibitors/chemical synthesis/chemistry; Humans; Indans/chemical synthesis/chemistry; Models
Acetylcholinesterase/chemistry; Animals; Binding Sites; Cholinesterase Inhibitors/chemical synthesis/chemistry/pharmacology; Diaphragm/drug effects/innervation/physiology; Male; Models
Acetylcholinesterase/drug effects/metabolism; Alzheimer Disease/drug therapy; Animals; Cholinergic Agents/chemical synthesis/pharmacology/therapeutic use; Cholinesterase Inhibitors/chemical synthesis/pharmacology/therapeutic use; Drug Design; Humans; Mode
Acetylcholinesterase/drug effects; Animals; Butyrylcholinesterase/drug effects; Calcium Channels/drug effects; Cattle; Cholinesterase Inhibitors/chemical synthesis/chemistry/pharmacology; Heterocyclic Compounds/chemical synthesis/chemistry/pharmacology; M
Acetylcholinesterase/metabolism; Alzheimer Disease/drug therapy/enzymology/metabolism/pathology; Amyloid beta-Protein/metabolism; Blood-Brain Barrier/drug effects/metabolism; Butyrylcholinesterase/metabolism; Calcium/metabolism; Calcium Channel Blockers/c
Acetylcholinesterase/metabolism; Alzheimer Disease/drug therapy/enzymology/metabolism/pathology; Amyloid beta-Protein/metabolism; Blood-Brain Barrier/drug effects/metabolism; Butyrylcholinesterase/metabolism; Calcium/metabolism; Calcium Channel Blockers/c
Acetylcholinesterase/metabolism; Alzheimer Disease/drug therapy; Amyloid Precursor Protein Secretases/antagonists & inhibitors; Amyloid beta-Protein/metabolism; Animals; Binding Sites; Blood-Brain Barrier/drug effects/metabolism; Butyrylcholinesterase/met
Acetylcholinesterase/metabolism; Alzheimer Disease/drug therapy; Amyloid Precursor Protein Secretases/antagonists & inhibitors; Amyloid beta-Protein/metabolism; Animals; Binding Sites; Blood-Brain Barrier/drug effects/metabolism; Butyrylcholinesterase/met
Acetylcholinesterase/metabolism; Alzheimer Disease/drug therapy; Animals; Bicyclo Compounds/chemical synthesis/chemistry/pharmacology; Butyrylcholinesterase/metabolism; Cattle; Cholinesterase Inhibitors/chemical synthesis/chemistry/pharmacology; Humans; M
Acetylcholinesterase/metabolism; Aminoquinolines/chemical synthesis/chemistry; Animals; Cattle; Cholinesterase Inhibitors/chemical synthesis/chemistry; Heterocyclic Compounds with 4 or More Rings/chemical synthesis/chemistry; Humans; Models
Acetylcholinesterase/metabolism; Animals; Binding Sites; Cattle; Cholinesterase Inhibitors/chemical synthesis/chemistry/pharmacology; Humans; Indans/chemistry; Inhibitory Concentration 50; Models
Acid
Acids/blood;
Acids/chemistry;
Activation/drug
Adenine/analogs & derivatives/chemistry/metabolism/pharmacology; Adenosine Triphosphatases/antagonists & inhibitors; Anisoles/chemistry/metabolism/pharmacology; Binding Sites; Cell Division/drug effects; Drug Evaluation
Adenine/analogs & derivatives/chemistry; Binding Sites; Gases; Hypoxanthines/chemistry; Isomerism; Models
Adenine/analogs & derivatives/pharmacology; Cell Line
Adenine/chemistry; Benzene/chemistry; Cytosine/chemistry; Guanine/chemistry; Hydrogen Bonding; Molecular Structure; Nucleic Acids/chemistry; Polycyclic Hydrocarbons
Adenine;
Adenosine Triphosphatases/antagonists & inhibitors; Binding Sites; Coumarins/chemistry/pharmacology; Crystallography
Adenosine Triphosphatases/metabolism; Animals; Apoptosis/drug effects; Biological Markers/metabolism; Cell Cycle/drug effects; Cell Proliferation/drug effects; Crystallography
Adenosine Triphosphate/chemistry; Animals; Binding Sites; Cattle; Central Nervous System Agents/chemical synthesis/chemistry/pharmacology; Cerebellum/cytology; Drug Design; Glycogen Synthase Kinase 3/antagonists & inhibitors; Humans; Ketones/chemical synt
Adenosine Triphosphate/metabolism; Amides/chemical synthesis/chemistry/pharmacology; Amines/chemical synthesis/chemistry/pharmacology; Binding Sites; Drug Design; Glycine; HSP90 Heat-Shock Proteins/antagonists & inhibitors/chemistry; Humans; Models
Adenosine Triphosphate/metabolism; Binding Sites; CDC2-CDC28 Kinases/chemistry/metabolism; Crystallography
Adenosine/chemistry; Electrochemistry; Ficusin/chemistry; Models
Administration
Agents/chemistry/metabolism/pharmacology;
Agents/chemistry/metabolism;
Agents/pharmacology
Alanine/chemistry/metabolism; Aminoisobutyric Acids/chemistry/metabolism; Carbon Tetrachloride; Chemistry
Alanine/chemistry; Algorithms; Computer Simulation; Databases
Albumin/metabolism
Alcohols/chemistry;
Algorithms
Algorithms;
Algorithms; Analysis of Variance; Data Interpretation
Algorithms; Animals; Binding Sites; Drug Design; Humans; Ligands; Mice; Models
Algorithms; Animals; Computational Biology/methods; DNA/chemistry; Energy Transfer; Guanidines/chemistry; Histamine H2 Antagonists/chemistry/pharmacokinetics; Hydrogen Bonding; Intestines; Models
Algorithms; Animals; Computational Biology; Computer Simulation; Drug Design; Drug Evaluation
Algorithms; Anti-Inflammatory Agents
Algorithms; Binding Sites; Ligands; Protein Binding; Protein Conformation; Protein Structure
Algorithms; Chemistry
Algorithms; Computational Biology/methods; Computer Simulation; Energy Transfer; Models
Algorithms; Computer Simulation; Drug Design; Models
Algorithms; Databases
Alkaloids/chemical synthesis; Bridged Compounds/chemical synthesis; Crystallography
Alkylation;
Alkylation; Electrons; Lactams/chemistry; Models
Alleles; Amino Acid Sequence; Animals; Binding Sites; Epitopes/chemistry/immunology/metabolism; Humans; Major Histocompatibility Complex/immunology; Molecular Dynamics Simulation; Peptides/chemistry/immunology; Protein Binding/immunology; Salmo salar/immu
Allosteric Regulation
Allosteric Site
alpha-84 phycocyanobilin chromophore
Alzheimer
Alzheimer Disease/drug therapy; Animals; Binding Sites; Cholinesterase Inhibitors/chemical synthesis/chemistry/therapeutic use; Drug Design; Humans; Models
alzheimers-disease
Amantadine/chemistry/pharmacology; Animals; Antiviral Agents/chemistry/pharmacology; Cell Line; Dogs; Influenza A virus/drug effects/growth & development; Magnetic Resonance Spectroscopy; Models
Amides/chemistry/pharmacology; Crystallography
Amines/chemistry/physiology;
Amines/chemistry; DNA/chemistry; DNA
Amino
Amino Acid
Amino Acid Motifs; Amino Acid Sequence; Circular Dichroism; Computer Simulation; Crystallography
Amino Acid Sequence
Amino Acid Sequence; Binding Sites/genetics; Cluster Analysis; Databases
Amino Acid Sequence; Computer Simulation; Models
Amino Acid Substitution; Computer Simulation; Hemoglobins/genetics/physiology; Hydrogen Bonding; Ligands; Models
Amino Acids/chemistry; Anti-Inflammatory Agents
Aminoglycosides; Anti-Bacterial Agents/metabolism; Antibiotics
Aminoquinolines/chemistry/pharmacology/therapeutic
Amyloid
Animals;
Animals; Anthranilic Acids/chemistry/pharmacology; Anti-Inflammatory Agents
Animals; Anti-Inflammatory Agents/chemical synthesis/chemistry/pharmacology; Catalytic Domain; Cells
Animals; Antineoplastic Agents/chemical synthesis/pharmacokinetics/pharmacology; Binding
Animals; Antineoplastic Agents/therapeutic use; Carcinoma/drug therapy/metabolism; Cell Cycle/drug effects; Cell Division/drug effects; Female; HSP90 Heat-Shock Proteins/antagonists & inhibitors; Humans; Isoxazoles/pharmacokinetics/therapeutic use; Mice;
Animals; Computer Simulation; Data Interpretation
Anions/chemistry/metabolism; Binding Sites; Catalysis; Hemoglobins/chemistry/metabolism; Histidine/chemistry/metabolism; Humans; Ligands; Models
Anions/chemistry; Binding Sites; Computer Simulation; Hemoglobins
Anions/chemistry; Calixarenes; Computer Simulation; Hydrocarbons
anisotropic dielectrics
anisotropic dielectrics
Antagonists;
antenna system
Anti-Inflammatory Agents
antimicrobial
Antineoplastic/metabolism; Base Sequence; Binding Sites; Carbohydrate Sequence; DNA/metabolism; Electrochemistry; Models
Antisense/chemistry; RNA/chemistry; Ribonuclease H/chemistry
Antitumor; Fluorescence Polarization; HSP90 Heat-Shock Proteins/antagonists & inhibitors/metabolism; Humans; Isoxazoles/chemical synthesis/pharmacokinetics/pharmacology; Mice; Mice
aqueous-solution
aqueous-solutions
Arabidopsis Proteins/chemistry; Crystallography
Arabidopsis/metabolism; Arabidopsis Proteins/chemistry/genetics/metabolism; Hemoglobins/chemistry/genetics/metabolism; Histidine/chemistry; Kinetics; Ligands; Molecular Dynamics Simulation; Protein Structure
Arabidopsis/physiology; Arabidopsis Proteins/chemistry/genetics/metabolism; Biological Transport; Hemoglobins/chemistry/genetics/metabolism; Models
Archaeal
Aromatic/chemistry; Thymine/chemistry
article
Artificial
Artificial; Mice; Models
as
atomic charges
atoms
Azo
Bacillus subtilis/metabolism; Bacterial Proteins/chemistry/metabolism; Carbon Monoxide/metabolism; Catalytic Domain; Kinetics; Molecular Dynamics Simulation; Oxygen/metabolism; Protein Structure
Bacterial Proteins/chemistry/genetics; Campylobacter jejuni/chemistry/genetics; Glycine/genetics; Heme/chemistry/genetics; Histidine/chemistry/genetics; Hydrogen Bonding; Ligands; Molecular Dynamics Simulation; Mutagenesis
Bacterial Proteins/chemistry/genetics; Crystallography
bacteriochlorophyll
Base
Base Composition; Base Sequence; DNA/chemistry; DNA
Base Composition; Base Sequence; DNA/chemistry; Echinomycin/chemistry; Hydrogen Bonding; Molecular Sequence Data; Molecular Structure; Oligonucleotides/chemistry; Repetitive Sequences
Base Pairing; Base Sequence; Computer Simulation; Cytosine/metabolism; DNA/chemistry/genetics/metabolism; Deoxyribonucleosides/chemistry/genetics/metabolism/toxicity; Dimerization; Hydrogen Bonding; Models
Base Pairing; Computer Simulation; Cytosine; DNA/chemistry; Guanine; Models
Base Pairing; Crystallography
Base Pairing; DNA/chemistry; Gases; Guanine/chemistry; Hydrogen Bonding; Models
Base Sequence; Computer Simulation; DNA/chemical synthesis/chemistry/genetics/metabolism; Hydrogen Bonding; Inosine/chemistry/genetics/metabolism; Models
Base Sequence; Computer Simulation; DNA/chemistry; Models
Base Sequence; Computer Simulation; Models
bases
basis-sets
Benzene
Benzene Derivatives/chemistry/metabolism; Drug Design; Models
benzene rings
Benzene/chemistry;
beta-Peptides/antagonists
Binding
Binding Sites
Binding Sites; Computer Simulation; Crystallography
Binding Sites; Crystallography
Binding Sites; Drug Design; Gases; Models
Binding Sites; Glycogen Synthase Kinase 3/antagonists & inhibitors/chemistry; Hydantoins/chemical synthesis/chemistry; Maleimides/chemical synthesis/chemistry; Models
Binding;
Biochemistry/methods; Biomechanics; Chemistry
Biogenic
Biomechanics; Computer Simulation; Energy Metabolism; Globins/chemistry/metabolism; Heme/chemistry; Kinetics; Metabolic Detoxication
Biomimetics;
Biomolecular; Nucleic Acid Conformation; Oligonucleotides/chemistry; Polydeoxyribonucleotides/chemistry; Purines/chemistry; Thermodynamics
Biomolecular; Proteins/chemistry
Bisbenzimidazole/chemistry;
Bonding/drug
Bonding;
bridge-acceptor systems
bridged systems
Butyrylcholinesterase/metabolism;
Calculations
Calixarenes/chemistry; Fluorine/chemistry; Models
Carbohydrates/chemistry; Computer Simulation; DNA/chemistry; Models
carbon nanotubes
Carboxylic
Carboxylic Acids/chemistry; Chemistry
carboxylic-acids
Catalysis;
catalytic power
Catalytic Domain
cation-pi interactions
Cations;
Cattle;
cavity
Cell
Cell Surface/chemistry/metabolism; Receptors
centers
charge-distribution
charge-transfer
charge-transfer excitations
charges
chemical sensors
Chemical; Models
Chemical; Molecular Biology; Physicochemical Phenomena; Solutions/chemistry; Solvents/chemistry; Stochastic Processes; Structure-Activity Relationship; Water/chemistry
Chemical; Molecular Conformation; Molecular Structure; Rats; Solvents/chemistry; Structure-Activity Relationship; Thermodynamics; Water/chemistry
Chemical; Molecular Structure; Oxypurinol/chemistry; Solutions; Substrate Specificity; Thermodynamics; Water; Xanthine; Xanthine Oxidase/chemistry/metabolism; Xanthines/chemistry
Chemical; Molecular Structure; Pharmaceutical Preparations/chemistry; Structure-Activity Relationship; Thermodynamics
Chemical; Molecular Structure; Pyrrolidinones/chemistry; Stereoisomerism
Chemical; Molecular Structure; Structure-Activity Relationship
Chemical; Motion; Protein Conformation; Proteins/chemistry/metabolism; Static Electricity; Thymidine Kinase/chemistry/metabolism; Water/chemistry/metabolism
Chemical; Nitrogen/chemistry; Organic Chemicals/chemistry; Oxygen/chemistry; Quantum Theory; Static Electricity; Thermodynamics
Chemical; Nucleic Acid Conformation; Nucleic Acid Heteroduplexes/chemistry; Nucleic Acids/chemistry; Pyrimidine Nucleotides/chemistry; Thermodynamics
Chemical; Nucleic Acid Conformation; Nucleic Acid Heteroduplexes/chemistry; Oligoribonucleotides
Chemical; Peptides/chemistry; Poisson Distribution; Proteins/chemistry; Solvents/chemistry; Static Electricity; Thermodynamics; Time Factors; Water/chemistry
Chemical; Physicochemical Phenomena; Protons; Receptors
Chemical; Proflavine/chemistry; Quantum Theory
Chemical; Protein Conformation; Protein Structure
Chemical; Quantum Theory; Solubility; Solutions/chemistry; Static Electricity; Thermodynamics; Water/chemistry
Chemical; Quantum Theory; Solutions/chemistry; Thermodynamics
Chemical; Quantum Theory; Solvents/chemistry; Thermodynamics; Water/chemistry
Chemical; Solvents/chemistry; Surface Properties
Chemistry
Chloride/chemistry;
chloroform/water partition-coefficients
Cholinesterase
chromophores
Circular Dichroism; Computer Simulation; DNA/chemistry; Dinucleoside Phosphates/chemistry; Models
class-iv charges
classical drude oscillators
cm2 atomic charges
coherence
Combinatorial Chemistry Techniques/methods; Computational Biology/methods; Databases
communication
Competitive; Cell Line
Competitive; Computer Simulation; Crystallography/methods; Cyclooxygenase 2; Cyclooxygenase 2 Inhibitors; Cyclooxygenase Inhibitors/chemistry; Electrochemistry/methods; Energy Transfer; Enzyme Activation; Humans; Isoenzymes/antagonists & inhibitors/chemis
Competitive; Crystallography
Complementary/chemistry; Dimerization; Hydrogen Bonding; Models
complex
Compounds
Compounds/chemistry;
Computer
Computer Simulation
Computer Simulation; Computers; Ions/chemistry; Models
Computer Simulation; Crystallography
Computer Simulation; Cyclooxygenase 2 Inhibitors/chemistry; Drug Design; Hydrophobicity; Octanols/chemistry; Receptors
Computer Simulation; DNA/chemistry; Data Interpretation
Computer Simulation; DNA/chemistry; G-Quadruplexes; Gases; Guanine/chemistry; Models
Computer Simulation; DNA/chemistry; Gases; Models
Computer Simulation; DNA/chemistry; Models
Computer Simulation; Gases/chemistry; Models
Computer Simulation; Heterocyclic Compounds/chemistry; Hydrogen Bonding; Hydrogen-Ion Concentration; Models
Computer Simulation; Linear Models; Models
Computer-Aided
Computer-Aided Design
Computer-Assisted; Programming Languages
Computer-Assisted; Protein Conformation; Proteins/chemistry; Solutions; Water
Concentration
Concentration;
condensed matter
configuration-interaction
Conformation
Conformation;
conformational sampling
conjugated polymers
Conserved Sequence
consistent reaction field
constrained electron-density
contains supplementary
continuum
continuum methods
continuum model
continuum models
continuum MST model
continuum solvation
continuum solvation models
cosmo-rs
couplings
CpG
cryptomonad biliproteins
Crystallography
Crystallography;
Cultured; Crystallography
Cyclohexanones/chemical
Cyclooxygenase
Cytosine/chemistry; DNA/chemistry/genetics; Guanine/analogs & derivatives/chemistry; Magnetic Resonance Spectroscopy/methods; Models
Databases
Dehydrogenase/antagonists
dendrimers
density
density cube method
density cube method
density functional calculations
density functional theory
density-functional theory
density-functional theory
Deoxyguanosine/chemistry;
Deoxyribose/chemistry; Electrons; Models
dependence
derivatives/chemistry/metabolism;
Derivatives/chemistry;
Design;
Dexter
dft
Dialysis;
Diamines/chemistry;
dielectric medium
dielectric theory
dielectric-properties
diels-alder reaction
dipole interaction
Disease/drug
dispersion
DNA
DNA/chemistry/genetics;
DNA/chemistry;
DNA/chemistry; Models
doi
Double-Stranded/chemistry
Drug
Drug Design; Models
Drug Discovery
Drug Discovery: methods
Drug/chemistry/metabolism; Solvents; Structure-Activity Relationship; Thermodynamics
Drug/chemistry/metabolism; Thermodynamics
Drug; Models
dyad
Dynamics
dynamics simulations
Echinomycin/analogs
effects;
electric dipole moment
Electricity;
Electrochemistry
electron delocalization
electron-affinities
electron-transfer
electronic structure
electronic supplementary material the
electronic-energy transfer
electronic-structure
electronic-structure calculations
electrostatic free-energy
electrostatic free-energy
electrostatic interaction
electrostatic potentials
elemental semiconductors
empirical energy function
empirical scoring function
energies
energy decomposition
energy pooling
energy transfer
energy-transfer
Enzyme
Ester
Esterases/antagonists
exchange
excitation
excitation transfer
excitation transfer
excitation-energies
excitation-energy transfer
excited-states
exciton
exciton delocalization
exciton delocalization length
exciton interactions
exciton migration
exciton resonance interactions
excitonic couplings
Factual; Drug Design; Models
Factual; Magnetic Resonance Spectroscopy; Molecular Structure; Proteins/chemistry; Software; Structure-Activity Relationship
femtosecond correlation spectroscopies
field
fluctuating charge
Fluoresceins/diagnostic
fluorescence
Fluorescence;
Fluorinated/chemistry; Models
force field
force-field
force-fields
formalism
forster
forster theory
fractional solvation
free-energies
free-energy perturbation
fret
Fullerene
fullerene-acetylene hybrids
functionalization
gas-phase
gas-phase acidities
Gases/chemistry;
Gases;
generalized gradient approximation
Genetic; Motion; Nucleic Acid Conformation; RNA
Genetic; Nucleic Acid Conformation; Structure-Activity Relationship; Thermodynamics
Glucosephosphate
Glycogen
Guanine/analogs
H2
Halogenation/drug
Heat-Shock
Heme/chemistry/metabolism; Hemoglobins/chemistry/metabolism; Metabolic Detoxication
Heme/chemistry;
Hemeproteins/chemistry;
Hemoglobins
heterocycles
Heterocyclic
Heterologous
Histamine
Histamine H2/physiology; Structure-Activity Relationship
HSP90
Humans
Humans;
huprine-x
hydration free energy á
hydration free-energies
Hydrogen
Hydrogen Bonding
Hydrogen-Ion
Hydrolases/antagonists
Hydrophobic and Hydrophilic Interactions
Hydrophobicity;
Hydrophobicity; Models
IEF formalism
in-vitro pharmacology
Inbred BALB C; Pyrimidines/chemical synthesis/pharmacology; Xenograft Model Antitumor Assays
Indans/chemistry/pharmacology/therapeutic
independent chemical-shifts
Indoleacetic
Indoles/chemistry;
Indomethacin/blood;
induction energies
infrared-spectroscopy
Infrared; Structure-Activity Relationship; Viral Matrix Proteins/antagonists & inhibitors/chemistry; Xenopus
Infrared; Tacrine/analogs & derivatives/chemical synthesis/chemistry/pharmacology
inhibitors
Inhibitors/chemical
Inhibitors/chemistry/pharmacology/therapeutic
Inhibitors/chemistry/pharmacology;
Inhibitors/metabolism/pharmacology;
inhibitors/metabolism;
inhibitors;
Inhibitory
initio quantum-chemistry
Intelligence;
Intercalating
ionic-solutions
Ions/chemistry;
Iron/chemistry/pharmacology;
Islands;
Isoenzymes
Isoenzymes: chemistry
Isomerism;
iv atomic charges
Ketones/chemical
Ketones/chemistry/pharmacology;
Kinase
Kinetics;
kohn-sham equations
L-Type/metabolism; Cell Line
large molecules
lh2
Ligands
light-harvesting
light-harvesting complex
light-harvesting complex
linked free-base
Liposomes
Lipoxygenase
Lithium/chemistry;
Lysine/chemistry/metabolism;
many-body
Mass
Membrane
Metals/chemistry;
Methanosarcina/metabolism;
mm3 force-field
model
model dyad
Models
models á atomic solvation
Molecular
molecular scale interpretation
molecular carbon allotropes
Molecular dynamics
Molecular Dynamics Simulation
molecular electronics
molecular mechanics
molecular modeling
molecular scale interpretation
Molecular Sequence Data
molecular simulation
molecular wire approach
molecular-dynamics
molecular-dynamics simulations
molecular-orbital methods
molecular-surface area
molecular-surfaces
Molecular; Models
Molecular; Molecular Conformation; Molecular Structure; Pharmaceutical Preparations/chemistry; Thermodynamics
Molecular; Molecular Conformation; Molecular Structure; Phenylacetates/chemistry; Structure-Activity Relationship
Molecular; Molecular Conformation; Motion; Prostaglandin-Endoperoxide Synthases/chemistry; Protein Binding; Protein Conformation; Structure-Activity Relationship; Substrate Specificity; Water/chemistry
Molecular; Molecular Conformation; Permeability; Protein Binding/drug effects; Tacrine/analogs & derivatives/chemistry/metabolism/pharmacology/therapeutic use
Molecular; Molecular Conformation; Pharmaceutical Preparations/chemistry; Structure-Activity Relationship; Thermodynamics
Molecular; Molecular Conformation; Proteins/chemistry; Solutions/chemistry; Solvents/chemistry
Molecular; Molecular Dynamics Simulation; Oxidation-Reduction; Oxygen/metabolism; Protein Binding; Protein Conformation
Molecular; Molecular Dynamics Simulation; Protein Binding; Protein Conformation; Proteins/chemistry/metabolism; Structure-Activity Relationship
Molecular; Molecular Sequence Data
Molecular; Molecular Sequence Data; Mutant Proteins/chemistry/metabolism; Mycobacterium smegmatis/drug effects/metabolism; Mycobacterium tuberculosis/drug effects/metabolism; Nitric Oxide/metabolism/toxicity; Oxidation-Reduction/drug effects; Pliability/d
Molecular; Molecular Sequence Data; Mutant Proteins/chemistry/metabolism; Mycobacterium smegmatis/drug effects/metabolism; Mycobacterium tuberculosis/drug effects/metabolism; Nitric Oxide/metabolism/toxicity; Oxidation-Reduction/drug effects; Pliability/d
Molecular; Molecular Sequence Data; Nucleic Acid Conformation; Oligodeoxyribonucleotides/chemistry/metabolism; Physicochemical Phenomena; Quinoxalines/metabolism; Thermodynamics
Molecular; Molecular Structure
Molecular; Molecular Structure; Mutation; Nucleic Acid Conformation; Nucleic Acid Denaturation; Oligodeoxyribonucleotides/chemical synthesis/chemistry/genetics/metabolism; Quantum Theory; Thermodynamics
Molecular; Molecular Structure; Piperidines/chemistry; Structure-Activity Relationship; Tacrine/chemistry
Molecular; Molecular Structure; Porphyrins/chemistry; Solvents/chemistry
Molecular; Molecular Structure; Prostaglandin-Endoperoxide Synthases/drug effects; Sheep; Static Electricity
Molecular; Molecular Structure; Protein Conformation; Structure-Activity Relationship
Molecular; Molecular Structure; Protein Isoforms; Protein Structure
Molecular; Molecular Structure; Pyrazoles/chemical synthesis/chemistry/pharmacology; Structure-Activity Relationship
Molecular; Molecular Structure; Solutions; Substrate Specificity; Thermodynamics; Water; Xanthine Oxidase/chemistry/metabolism
Molecular; Muscle Contraction/drug effects; Neuromuscular Junction/drug effects/physiology; Neuroprotective Agents/chemical synthesis/chemistry/pharmacology; Phrenic Nerve/drug effects/physiology; Quinolines/chemical synthesis/chemistry/pharmacology; Rats
Molecular; Mutagenesis/drug effects/genetics; Mutagens/chemistry/metabolism/toxicity; Nitric Oxide/pharmacology; Pliability; Solutions; Thermodynamics; Thymine/metabolism
Molecular; Mutation; Nucleic Acid Conformation; Nucleic Acid Denaturation; Structure-Activity Relationship; Thermodynamics
Molecular; Mycobacterium tuberculosis/chemistry/drug effects/metabolism; Nitrates/chemistry/metabolism; Nitric Oxide/metabolism/toxicity; Protein Binding; Protein Structure
Molecular; Mycobacterium tuberculosis/chemistry/metabolism; Nitric Oxide/chemistry/metabolism; Oxidation-Reduction; Oxygen/chemistry/metabolism; Protein Conformation; Quantum Theory; Thermodynamics; Truncated Hemoglobins
Molecular; Mycobacterium tuberculosis/metabolism; Nitric Oxide/chemistry; Oxygen/metabolism; Protein Binding; Protein Conformation; Truncated Hemoglobins
Molecular; Mycobacterium tuberculosis/physiology; Oxygen/metabolism; Oxygenases/physiology; Protein Conformation; Truncated Hemoglobins
Molecular; Myoglobin/chemistry; Nerve Tissue Proteins/chemistry; Pressure; Protein Conformation; Protein Structure
Molecular; Naproxen/chemistry; Nitrobenzenes/chemistry; Prostaglandin-Endoperoxide Synthases/chemistry; Pyrazoles/chemistry; Sulfonamides/chemistry
Molecular; Neoplasm Transplantation; Resorcinols/chemical synthesis/pharmacokinetics/pharmacology; Structure-Activity Relationship; Transplantation
Molecular; Neurodegenerative Diseases/drug therapy; Neurons/drug effects/metabolism; Phosphorylation; Protein Binding; Rats; Receptors
Molecular; Neuromuscular Junction/drug effects/physiology; Neuromuscular Nondepolarizing Agents/pharmacology; Neuroprotective Agents/chemical synthesis/chemistry/pharmacology; Quinolines/chemical synthesis/chemistry/pharmacology; Rats; Rats
Molecular; Neuroprotective Agents/chemical synthesis/chemistry/pharmacology; Reactive Oxygen Species/antagonists & inhibitors/metabolism; Spectrophotometry
Molecular; Nitric Oxide/chemistry/metabolism; Nitrite Reductases/chemistry/metabolism; Nitrites/chemistry/metabolism; Protein Conformation
Molecular; Nootropic Agents/chemical synthesis/chemistry/toxicity; Protein Binding; Structure-Activity Relationship; Tacrine/analogs & derivatives/chemical synthesis/chemistry/toxicity
Molecular; Nuclear Magnetic Resonance
Molecular; Nucleic Acid Conformation; Nucleic Acid Heteroduplexes/chemistry/metabolism; RNA/chemistry/metabolism; Ribonuclease H/chemistry/metabolism; Structure-Activity Relationship; Substrate Specificity; Thermodynamics
Molecular; Nucleic Acid Conformation; Nucleic Acids/chemistry; Phosphates/chemistry; Quantum Theory; Ribose/chemistry; Software; Water/chemistry
Molecular; Nucleic Acid Conformation; Nucleic Acids/chemistry; Thermodynamics
Molecular; Nucleic Acid Conformation; Nucleotides/chemistry; Solvents/chemistry; Time Factors
Molecular; Nucleic Acid Conformation; Poly dA-dT/chemistry
Molecular; Nucleic Acid Conformation; Poly dA-dT/chemistry; Solutions; Thermodynamics; Water/chemistry
Molecular; Nucleic Acid Conformation; Software
Molecular; Nucleic Acid Conformation; Solutions
Molecular; Nucleic Acid Conformation; Structure-Activity Relationship; Thermodynamics; Vacuum; Water/chemistry
Molecular; Nucleic Acid Conformation; Water/chemistry
Molecular; Nucleic Acids/chemistry; Purines/chemistry; Pyrimidines/chemistry
Molecular; Oligonucleotides/chemistry; Solvents; Thermodynamics
Molecular; Patch-Clamp Techniques; Plaque Assay; Spectrophotometry
Molecular; Peptide Fragments/metabolism; Permeability/drug effects; Tacrine/analogs & derivatives
Molecular; Pharmaceutical Preparations/chemistry/metabolism; Receptors
Molecular; Pharmaceutical Preparations/chemistry; Protein Binding; Proteins/chemistry; Solvents/chemistry; Thermodynamics
Molecular; Piperidines/chemical synthesis/chemistry; Structure-Activity Relationship; Tacrine/analogs & derivatives/chemical synthesis/chemistry
Molecular; Porphyrins/chemistry; Pyrroles/chemistry; Quantum Theory; Solvents/chemistry; Thermodynamics; Water/chemistry
Molecular; Prostaglandin-Endoperoxide Synthases/chemistry; Protein Binding; Pyrazoles; Solvents/chemistry; Sulfonamides/chemistry; Sulfones; Thermodynamics
Molecular; Protein Binding; Protein Conformation; Sesquiterpenes/chemistry; Stereoisomerism; Structure-Activity Relationship; Sulfonamides/chemistry; Tacrine/chemistry
Molecular; Protein Binding; Quantitative Structure-Activity Relationship; Rhodanine/analogs & derivatives/chemical synthesis/chemistry; Structure-Activity Relationship; Thiadiazoles/chemical synthesis/chemistry
Molecular; Protein Conformation; Sesquiterpenes/chemistry; Species Specificity; Tacrine/chemistry; Torpedo/metabolism
Molecular; Protein Conformation; Structure-Activity Relationship; Torpedo
Molecular; Quantum Theory; Static Electricity; Thermodynamics
Molecular; Receptors
Molecular; Stereoisomerism; Structure-Activity Relationship
Molecular; Structure-Activity Relationship
molecule fluorescence spectroscopy
molecules
Monte carlo
monte-carlo
More
motions
mst model
mst-scrf calculations
multicenter bond indexes
multiporphyrin arrays
Mycobacterium tuberculosis/metabolism
Naphthalenes/chemistry;
Naphthols/chemistry/pharmacology
Neoplasm/drug effects; Endothelial Cells/cytology/drug effects; Female; HCT116 Cells; HSP90 Heat-Shock Proteins/antagonists & inhibitors/chemistry; HT29 Cells; Humans; Isoxazoles/chemistry/pharmacokinetics/pharmacology; Mice; Mice
Netropsin/chemistry;
Neuroprotective
Neurotransmitter/antagonists & inhibitors; Stereoisomerism; Structure-Activity Relationship; tau Proteins/metabolism
neutral molecules
Nicotinic/drug effects
nics
Nitric Oxide/chemistry
Nitrogen/chemistry;
Non-Steroidal/chemistry/pharmacology; Crystallography
Non-Steroidal/chemistry; Binding Sites; Binding
Non-Steroidal/chemistry; Binding Sites; Cyclooxygenase 2; Cyclooxygenase 2 Inhibitors; Cyclooxygenase Inhibitors/chemistry; Isoenzymes/antagonists & inhibitors/chemistry; Lactones/chemistry; Models
Non-Steroidal/chemistry; Computer Graphics; Computer Simulation; Crystallography
Non-Steroidal/chemistry; Models
nonlinear optics
nonlinear schrodinger-equation
Nonparametric; Structure-Activity Relationship
Nucleic
Nucleic Acid; Information Storage and Retrieval; Models
Nucleic Acid; Thermodynamics
nucleic-acid bases
Nucleosides/chemistry;
Nude; Models
Nude; NAD(P)H Dehydrogenase (Quinone)/metabolism; Protein Binding/drug effects; Pyrazoles/chemistry/pharmacokinetics/pharmacology; Treatment Outcome; Xenograft Model Antitumor Assays
Nude; Neoplasm Metastasis/prevention & control; Neovascularization
numerical applications
octanol
of
Oligonucleotides/chemistry
online version of this
ope
open-circuit voltage
optical spectroscopy
optical-properties
or
Oral; Animals; Antineoplastic Agents/chemical synthesis/pharmacology; Binding
organic compounds
organic-chemistry
organic-compounds
orientation dependence
outlying charge
Oxazoles/chemistry;
Oxygen/chemistry;
Oxygen/metabolism
Pairing;
parallel ab-initio
parametrization
particles
partition-coefficients
Pathologic/prevention & control; Resorcinols/pharmacokinetics/therapeutic use; Transplantation
Peptides
Peptides: chemistry
Permeability;
perturbation simulations
perylene imides
Pharmaceutical/methods; Mathematical Computing; Software; Software Design; Structure-Activity Relationship
Phenols/chemistry/pharmacology;
Phosphorylation
photoinduced electron
photon up-conversion
photophysics
photosynthesis
photosynthetic antenna complexes
photosynthetic reaction-center
phototoxicity
photovoltaic devices
phycobilins
phycoerythrin
phycoerythrin 545
Physical/methods; Entropy; Hydrogen-Ion Concentration; Ions; Models
Physical; Computer Simulation; Electrochemistry; Models
Physical; Computer Simulation; Models
Physical; DNA/chemistry/metabolism; Deoxyribonuclease I; Echinomycin/metabolism; Electrochemistry; Hydrogen Bonding; Hypoxanthine; Hypoxanthines; Magnetic Resonance Spectroscopy; Models
Physical; Glycine/chemistry/metabolism; Models
pi-stacks
picosecond fluorescence
pigment-protein complexes
pigments
Piperidones/chemistry;
Plant; Hemoglobins/chemistry; Hydrophobic and Hydrophilic Interactions; Nitric Oxide/metabolism; Oxygenases/chemistry; Plant Proteins/chemistry; Protein Structure
polarizabilities
polarizable continuum model
polarization
polymer
polymers
porphyrin
Porphyrins/chemistry;
Potassium
potential functions
potential interest
Preclinical; Enzyme Inhibitors/chemistry/metabolism/pharmacology; HSP90 Heat-Shock Proteins/antagonists & inhibitors/chemistry; Humans; Ligands; Models
Preclinical; Humans; Ligands; Models
Precursor
Principal Component Analysis
Probes;
profile á amino acids
Protein
Protein Binding
Protein Conformation
Protein Kinase C
Protein Kinase C: chemistry
protein models
Protein Structure
Protein/methods; Statistics
Protein; HSP90 Heat-Shock Proteins/chemistry/metabolism; Kinetics; Models
Protein; Humans; Models
Protein; Ligands; Macromolecular Substances; Models
Proteins/antagonists
Proteins/chemistry;
pump-probe spectroscopy
Purine
Purines/chemistry
purple bacteria
purple bacteria
Pyrimidine
Pyruvaldehyde/pharmacology
q-like bands
Quantitative
Quantum
quantum electrodynamics
quantum coherence
quantum electrodynamics
quantum-chemistry
quantum-electrodynamic theory
Quinoxalines/chemistry/metabolism;
Radiation; Spectrophotometry/methods; Thermodynamics
Raman
Raman; Time Factors
Raman; Truncated Hemoglobins/chemistry/genetics; Tryptophan/chemistry/genetics; Tyrosine/chemistry/genetics
rate expressions
reaction field
reaction field treatment
refractive-index
Relationship
Relationship;
Reproducibility
repulsion
resolution
resonance energy-transfer
resonance raman intensities
Results;
rhodopseudomonas-acidophila
rigidly linked naphthalene
Rings/chemistry/pharmacology/therapeutic
RNA/chemistry
room-temperature
s00214-013-1343-y
scale interpretation
scale interpretation
Secondary
Secondary; Quantum Theory; Solutions; Solvents/chemistry; Thermodynamics
Secondary; Recombinant Fusion Proteins/chemistry; Thermodynamics
Secondary; Sequence Deletion/drug effects; Structure-Activity Relationship; Thermodynamics; Truncated Hemoglobins/chemistry/metabolism
Secondary; Solubility; Solvents/chemistry; Surface Properties
Secondary; Truncated Hemoglobins/chemistry/metabolism
Secretases/antagonists
Selenium/chemistry;
self-consistent reaction field
sensors
Sequence Alignment
Sequence;
Serotonin
Serum
Sesquiterpenes/chemistry/metabolism/pharmacology;
simple computational model
Simulation;
simulations
single-molecule spectroscopy
Single-Stranded; Entropy; Models
Site-Directed; Oxygen/chemistry/metabolism; Protein Binding/genetics; Spectrum Analysis
Sites;
small organic-molecules
small organic-molecules
Sodium
solar-cells
solids
solutes
Solutions
solvated bichromophoric systems
solvation
solvation free-energies
solvation free energy
solvation model
solvent
solvent polarization
solvent effect theories
solvent polarization
solvents
spectra
spectral line breadth
Spectrometry;
spectroscopic ruler
spectroscopy
Sprague-Dawley; Sesquiterpenes/chemical synthesis/chemistry/pharmacology; Stereoisomerism; Structure-Activity Relationship; Tacrine/analogs & derivatives/chemical synthesis/chemistry/pharmacology; Torpedo
Sprague-Dawley; Sesquiterpenes/chemistry; Stereoisomerism; Structure-Activity Relationship; Tacrine/chemistry; Tubocurarine/pharmacology
Stability;
state
Static
Statistical; Databases
Statistical; Entropy; Globins/chemistry; Humans; Mice; Models
Statistical; Mathematical Computing; Numerical Analysis
Statistical; Models
Statistical; Molecular Sequence Data; Protein Binding/genetics; Protein Conformation; Proteins/chemistry/genetics/metabolism; Reproducibility of Results; Sensitivity and Specificity; Sequence Analysis
Stereoisomerism
Stereoisomerism;
Streptavidin/chemistry
Structure
Structure-Activity
Structure-Activity Relationship
Structure;
Substitution;
surface
surfaces
Swine;
Synthase
synthesis/chemistry;
synthesis/pharmacology;
synthetic multiporphyrin arrays
systems
tacrine-huperzine
Tacrine/chemistry/metabolism/pharmacology;
Target prioritization
temperature
Tertiary
Tertiary; Proteins/chemistry; Software
Tertiary; Purines/chemistry/metabolism/pharmacology; Structure-Activity Relationship
Tertiary; Recombinant Proteins/chemistry/genetics/metabolism; Solvents/chemistry; Spectrum Analysis
Tertiary; Thermodynamics
Tertiary; Water/chemistry/metabolism
tetrazole isomerism
Theoretical; Molecular Conformation; Nucleic Acid Conformation; Nucleic Acid Denaturation; Oligodeoxyribonucleotides/chemistry; Oligonucleotides/chemistry; Protein Structure
Theoretical; Monte Carlo Method; Niacin/chemistry; Solvents; Thermodynamics; Water/chemistry
Theoretical; Mycobacterium tuberculosis; Myoglobin/chemistry/metabolism; Nitric Oxide/chemistry/metabolism/pharmacokinetics; Oxygen/metabolism/pharmacology; Protein Binding; Protein Folding; Quantum Theory; Signal Transduction; Substrate Specificity; Trun
Theoretical; Mycobacterium tuberculosis; Myoglobin/chemistry/metabolism; Nitric Oxide/chemistry/metabolism/pharmacokinetics; Oxygen/metabolism/pharmacology; Protein Binding; Protein Folding; Quantum Theory; Signal Transduction; Substrate Specificity; Trun
Theoretical; Peptide Fragments/chemistry; Physicochemical Phenomena; Protein Structure
Theory
Theory;
therapy/metabolism/pathology;
thermochemical kinetics
Thermodynamics
Thermodynamics;
through-bond
Thymine
Thymine/chemistry
Thymine/chemistry;
time-resolved fluorescence
Topic;
Torpedo
transfer excited-states
transform spectral interferometry
transition
triplet excited states
Truncated Hemoglobins
Tumor; Cell Proliferation/drug effects; Crystallography
Tumor; Cell Survival/drug effects; Cholinesterase Inhibitors/chemical synthesis/chemistry/pharmacology; Dihydropyridines/chemical synthesis/chemistry/pharmacology; Humans; Inhibitory Concentration 50; Kinetics; Magnetic Resonance Spectroscopy; Mass Spectr
Tumor; Cell Survival/drug effects; Cholinesterase Inhibitors/chemical synthesis/chemistry/pharmacology; Dihydropyridines/chemical synthesis/chemistry/pharmacology; Humans; Inhibitory Concentration 50; Kinetics; Magnetic Resonance Spectroscopy; Mass Spectr
Tumor; Cholinesterase Inhibitors/chemical synthesis/chemistry/toxicity; Dimerization; Drug Design; Erythrocytes/enzymology; Fluorometry; Humans; Models
Tumor; Cholinesterase Inhibitors/chemistry/metabolism/pharmacology/therapeutic use; Cytosol/drug effects/metabolism; Dihydropyridines/chemistry/metabolism/pharmacology/therapeutic use; Humans; Hydrogen Peroxide/metabolism; Kinetics; Ligands; Models
Tumor; Crystallography
Type 4/antagonists & inhibitors/metabolism; Cyclic Nucleotide Phosphodiesterases
Type 7/antagonists & inhibitors/metabolism; Drug Design; Humans; Mice; Phosphodiesterase Inhibitors/chemical synthesis/chemistry/pharmacology; Quinazolines/chemical synthesis/chemistry/pharmacology; Structure-Activity Relationship
ultrafast dynamics
units
universal solvation model
up-conversion
upconversion
use;
Vasodilator
vibrational states
water-octanol
Water/chemistry
with
X-Ray
X-Ray/methods; HSP90 Heat-Shock Proteins/antagonists & inhibitors/metabolism; Humans; Molecular Chaperones/antagonists & inhibitors/metabolism; Structure-Activity Relationship
X-Ray; Cyclic AMP/metabolism; Cyclic Nucleotide Phosphodiesterases
X-Ray; Cyclin-Dependent Kinase 2; Databases
X-Ray; Cyclooxygenase 1; Cyclooxygenase Inhibitors/chemistry/pharmacology; Diclofenac/chemistry/pharmacology; Indomethacin/chemistry/pharmacology; Isoenzymes/drug effects; Models
X-Ray; Cyclooxygenase 2; Cyclooxygenase 2 Inhibitors; Cyclooxygenase Inhibitors/chemistry; Diclofenac/chemistry; Energy Transfer; Flurbiprofen/chemistry; Humans; Indomethacin/chemistry; Isoenzymes/antagonists & inhibitors/chemistry; Ketoprofen/chemistry;
X-Ray; DNA/chemistry/metabolism; Models
X-Ray; DNA/chemistry; Databases
X-Ray; DNA/chemistry; Hydrogen Bonding; Nucleic Acid Conformation; Quantum Theory; Solvents/chemistry; Static Electricity; Thermodynamics
X-Ray; DNA/chemistry; Models
X-Ray; Drug Design; HSP90 Heat-Shock Proteins/antagonists & inhibitors; Humans; Molecular Structure; Oxamic Acid/chemistry; Pyrazoles/chemistry/pharmacology
X-Ray; Drug Resistance
X-Ray; Drug Screening Assays
X-Ray; Escherichia coli/drug effects; Free Radical Scavengers/metabolism; Models
X-Ray; Female; Fluorescence Polarization; HSP90 Heat-Shock Proteins/antagonists & inhibitors; Humans; Male; Mice; Mice
X-Ray; Fluorescence Polarization/methods; HSP90 Heat-Shock Proteins/antagonists & inhibitors; Inhibitory Concentration 50; Pyrazoles/chemistry/pharmacology; Resorcinols/chemistry; Saccharomyces cerevisiae/enzymology; Structure-Activity Relationship
X-Ray; Gene Expression Regulation
X-Ray; Glycine/analogs & derivatives/chemistry; Lactams/chemical synthesis; Molecular Conformation; Stereoisomerism
X-Ray; Hemoglobins
X-Ray; Heterocyclic Compounds with 4 or More Rings/chemistry/pharmacology; Kinetics; Ligands; Models
X-Ray; HSP90 Heat-Shock Proteins/antagonists & inhibitors; Heterocyclic Compounds
X-Ray; Ligands; Mutant Proteins/chemistry/genetics; Mycobacterium tuberculosis/genetics/metabolism; Thermodynamics; Truncated Hemoglobins/chemistry/genetics
X-Ray; Magnetic Resonance Spectroscopy; Models
X-Ray; Models
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