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1998
Luisi, B
,
Orozco M
,
Sponer J
,
Luque FJ
,
Shakked Z
. 1998.
On the potential role of the amino nitrogen atom as a hydrogen bond acceptor in macromolecules
.
Journal of Molecular Biology. 279(5):1123-1136.
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1999
Pouplana, R
,
Perez C
,
Sanchez J
,
Lozano JJ
,
Puig-Parellada P
. 1999.
The structural and electronical factors that contribute affinity for the time-dependent inhibition of PGHS-1 by indomethacin, diclofenac and fenamates
.
Journal of computer-aided molecular design. 13(3):297-313.
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Soliva, R
,
Luque FJ
,
Orozco M
. 1999.
Can G-C Hoogsteen-wobble pairs contribute to the stability of d(G. C-C) triplexes?
Nucleic acids research. 27(11):2248-2255.
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Soliva, R
,
Luque FJ
,
Alhambra C
,
Orozco M
. 1999.
Role of sugar re-puckering in the transition of A and B forms of DNA in solution. A molecular dynamics study
.
Journal of Biomolecular Structure & Dynamics. 17(1):89-99.
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2000
Soliva, R
,
Garcia GR
,
Blas JR
,
Eritja R
,
Asensio JL
,
Gonzalez C
,
Luque FJ
,
Orozco M
. 2000.
DNA-triplex stabilizing properties of 8-aminoguanine
.
Nucleic acids research. 28(22):4531-4539.
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Hernandez, B
,
Soliva R
,
Luque FJ
,
Orozco M
. 2000.
Misincorporation of 2'-deoxyoxanosine into DNA: a molecular basis for NO-induced mutagenesis derived from theoretical calculations
.
Nucleic acids research. 28(24):4873-4883.
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2002
Dvir, H
,
Wong DM
,
Harel M
,
Barril X
,
Orozco M
,
Luque FJ
,
Munoz-Torrero D
,
Camps P
,
Rosenberry TL
,
Silman I
et al.
. 2002.
3D structure of Torpedo californica acetylcholinesterase complexed with huprine X at 2.1 A resolution: kinetic and molecular dynamic correlates
.
Biochemistry. 41(9):2970-2981.
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Fradera, X
,
Cruz D LX
,
Silva CH
,
Gelpi JL
,
Luque FJ
,
Orozco M
. 2002.
Ligand-induced changes in the binding sites of proteins
.
Bioinformatics (Oxford, England). 18(7):939-948.
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Salichs, A
,
Lopez M
,
Segarra V
,
Orozco M
,
Luque FJ
. 2002.
Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study
.
Journal of computer-aided molecular design. 16(8-9):569-583.
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Blas, JR
,
Marquez M
,
Sessler JL
,
Luque FJ
,
Orozco M
. 2002.
Theoretical study of anion binding to calix[4]pyrrole: the effects of solvent, fluorine substitution, cosolute, and water traces
.
Journal of the American Chemical Society. 124(43):12796-12805.
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2003
Luque, FJ
,
Curutchet C
,
Munoz-Muriedas J
,
Bidon-Chanal A
,
Soteras I
,
Morreale A
,
Gelpi JL
,
Orozco M
. 2003.
Continuum solvation models: Dissecting the free energy of solvation
.
Physical Chemistry Chemical Physics. 5(18):3827-3836.
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Curutchet, C
,
Salichs A
,
Barril X
,
Orozco M
,
Luque FJ
. 2003.
Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study
.
Journal of Computational Chemistry. 24(1):32-45.
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Soliva, R
,
Almansa C
,
Kalko SG
,
Luque FJ
,
Orozco M
. 2003.
Theoretical studies on the inhibition mechanism of cyclooxygenase-2. Is there a unique recognition site?
Journal of medicinal chemistry. 46(8):1372-1382.
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Fradera, X
,
Marquez M
,
Smith BD
,
Orozco M
,
Luque FJ
. 2003.
Molecular dynamics study of 2rotaxanes: influence of solvation and cation on co-conformation
.
The Journal of organic chemistry. 68(12):4663-4673.
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Cubero, E
,
Abrescia NG
,
Subirana JA
,
Luque FJ
,
Orozco M
. 2003.
Theoretical study of a new DNA structure: the antiparallel Hoogsteen duplex
.
Journal of the American Chemical Society. 125(47):14603-14612.
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2004
Dymock, B
,
Barril X
,
Beswick M
,
Collier A
,
Davies N
,
Drysdale M
,
Fink A
,
Fromont C
,
Hubbard RE
,
Massey A
et al.
. 2004.
Adenine derived inhibitors of the molecular chaperone HSP90-SAR explained through multiple X-ray structures
.
Bioorganic & medicinal chemistry letters. 14(2):325-328.
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Wright, L
,
Barril X
,
Dymock B
,
Sheridan L
,
Surgenor A
,
Beswick M
,
Drysdale M
,
Collier A
,
Massey A
,
Davies N
et al.
. 2004.
Structure-activity relationships in purine-based inhibitor binding to HSP90 isoforms
.
Chemistry & biology. 11(6):775-785.
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Baurin, N
,
Aboul-Ela F
,
Barril X
,
Davis B
,
Drysdale M
,
Dymock B
,
Finch H
,
Fromont C
,
Richardson C
,
Simmonite H
et al.
. 2004.
Design and characterization of libraries of molecular fragments for use in NMR screening against protein targets
.
Journal of chemical information and computer sciences. 44(6):2157-2166.
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2005
Curutchet, C
,
Bidon-Chanal A
,
Soteras I
,
Orozco M
,
Luque FJ
. 2005.
MST continuum study of the hydration free energies of monovalent ionic species
.
Journal of Physical Chemistry B. 109(8):3565-3574.
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Soteras, I
,
Curutchet C
,
Bidon-Chanal A
,
Orozco M
,
Luque FJ
. 2005.
Extension of the MST model to the IEF formalism: HF and B3LYP parametrizations
.
Journal of Molecular Structure-Theochem. 727(1-3):29-40.
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Dymock, BW
,
Barril X
,
Brough PA
,
Cansfield JE
,
Massey A
,
McDonald E
,
Hubbard RE
,
Surgenor A
,
Roughley SD
,
Webb P
et al.
. 2005.
Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design
.
Journal of medicinal chemistry. 48(13):4212-4215.
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Perez, A
,
Sponer J
,
Jurecka P
,
Hobza P
,
Luque FJ
,
Orozco M
. 2005.
Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study
Chemistry (Weinheim an der Bergstrasse, Germany). 11(17):5062-5066.
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Barril, X
,
Brough P
,
Drysdale M
,
Hubbard RE
,
Massey A
,
Surgenor A
,
Wright L
. 2005.
Structure-based discovery of a new class of Hsp90 inhibitors
.
Bioorganic & medicinal chemistry letters. 15(23):5187-5191.
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Brough, PA
,
Barril X
,
Beswick M
,
Dymock BW
,
Drysdale MJ
,
Wright L
,
Grant K
,
Massey A
,
Surgenor A
,
Workman P
. 2005.
3-(5-Chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as inhibitors of the Hsp90 molecular chaperone
.
Bioorganic & medicinal chemistry letters. 15(23):5197-5201.
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2006
Huertas, O
,
Blas JR
,
Soteras I
,
Orozco M
,
Luque FJ
. 2006.
Benzoderivatives of nucleic acid bases as modified DNA building blocks
.
The journal of physical chemistry.A. 110(2):510-518.
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