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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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Schmidtke, P
,
Alvarez-garcia D
,
Seco J
,
Barril X
. 2012.
Expanding the Target Space : Druggability Assessments
.
44:302-318.
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Schmidtke, P
,
Bidon-Chanal A
,
Luque FJ
,
Barril X
. 2011.
MDpocket : Open Source Cavity Detection and Characterization on Molecular Dynamics Trajectories
.
Bioinformatics (Oxford, England).
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Schmidtke, P
,
Luque FJ
,
Murray JB
,
Barril X
. 2011.
Shielded Hydrogen Bonds as Structural Determinants of Binding Kinetics: Application in Drug Design
.
Journal of the American Chemical Society.
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Schmidtke, P
,
Souaille C
,
Estienne F
,
Baurin N
,
Kroemer RT
. 2010.
Large-Scale Comparison of Four Binding Site Detection Algorithms
.
Journal of Chemical Information and Modeling.
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Schmidtke, P
,
Barril X
. 2010.
Understanding and predicting druggability. A high-throughput method for detection of drug binding sites
.
Journal of medicinal chemistry. 53:5858-5867.
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Schmidtke, P
,
Guilloux LV
,
Maupetit J
,
Tuffery P
. 2010.
Fpocket: Online Tools for Protein Ensemble Pocket Detection and Tracking
.
Nucleic acids research.
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Scholes, GD
,
Curutchet C
,
Mennucci B
,
Cammi R
,
Tomasi J
. 2007.
How solvent controls electronic energy transfer and light harvesting
.
Journal of Physical Chemistry B. 111(25):6978-6982.
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Seco, J
,
Luque FJ
,
Barril X
. 2009.
Binding site detection and druggability index from first principles
.
Journal of medicinal chemistry. 52(8):2363-2371.
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Seco, J
,
Ferrer-Costa C
,
Campanera JM
,
Soliva R
,
Barril X
. 2012.
Allosteric regulation of PKCθ: understanding multistep phosphorylation and priming by ligands in AGC kinases.
.
Proteins. 80(1):269-80.
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Seco, J
,
Ferrer-Costa C
,
Campanera JM
,
Soliva R
,
Barril X
. 2011.
Allosteric regulation of PKCtheta: Understanding multistep phosphorylation and priming by ligands in AGC kinases
.
Proteins.
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Sharp, SY
,
Prodromou C
,
Boxall K
,
Powers MV
,
Holmes JL
,
Box G
,
Matthews TP
,
Cheung KM
,
Kalusa A
,
James K
et al.
. 2007.
Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues
.
Molecular cancer therapeutics. 6(4):1198-1211.
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Singh, S
,
Thakur N
,
Oliveira A
,
Petruk AA
,
Hade MD
,
Sethi D
,
Bidon-Chanal A
,
Marti MA
,
Datta H
,
Parkesh R
et al.
. 2014.
Mechanistic insight into the enzymatic reduction of truncated hemoglobin N of Mycobacterium tuberculosis: Role of the CD loop and Pre-A motif in electron cycling
.
Journal of Biological Chemistry. 289
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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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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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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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Soteras, I
,
Orozco M
,
Luque FJ
. 2008.
Induction effects in metal cation-benzene complexes
.
Physical chemistry chemical physics : PCCP. 10(19):2616-2624.
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Soteras, I
,
Orozco M
,
Luque FJ
. 2010.
Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies
.
Journal of computer-aided molecular design. 24(4):281-291.
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Soteras, I
,
Lozano O
,
Gomez-Esque A
,
Escolano C
,
Orozco M
,
Amat M
,
Bosch J
,
Luque FJ
. 2006.
On the origin of the stereoselectivity in the alkylation of oxazolopiperidone enolates
.
Journal of the American Chemical Society. 128(20):6581-6588.
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Soteras, I
,
Lozano O
,
Escolano C
,
Orozco M
,
Amat M
,
Bosch J
,
Luque FJ
. 2008.
Structure-directed reversion in the pi-facial stereoselective alkylation of chiral bicyclic lactams
.
The Journal of organic chemistry. 73(19):7756-7763.
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Soteras, I
,
Forti F
,
Orozco M
,
Luque FJ
. 2009.
Performance of the IEF-MST solvation continuum model in a blind test prediction of hydration free energies
.
The journal of physical chemistry.B. 113(27):9330-9334.
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Soteras, I
,
Curutchet C
,
Bidon-Chanal A
,
Dehez F
,
Angyan JG
,
Orozco M
,
Chipot C
,
Luque FJ
. 2007.
Derivation of distributed models of atomic polarizability for molecular Simulations
.
Journal of Chemical Theory and Computation. 3(6):1901-1913.
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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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Sponer, J
,
Jurecka P
,
Marchan I
,
Luque FJ
,
Orozco M
,
Hobza P
. 2006.
Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps
.
Chemistry (Weinheim an der Bergstrasse, Germany). 12(10):2854-2865.
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