Kashif Sadiq
TitleCited byYear
Rapid and accurate prediction of binding free energies for saquinavir-bound HIV-1 proteases
I Stoica, SK Sadiq, PV Coveney
Journal of the American Chemical Society 130 (8), 2639-2648, 2008
1632008
Kinetic characterization of the critical step in HIV-1 protease maturation
SK Sadiq, F Noé, G De Fabritiis
Proceedings of the National Academy of Sciences 109 (50), 20449-20454, 2012
842012
Accurate ensemble molecular dynamics binding free energy ranking of multidrug-resistant HIV-1 proteases
SK Sadiq, DW Wright, OA Kenway, PV Coveney
Journal of chemical information and modeling 50 (5), 890-905, 2010
812010
Kinetics for Drug Discovery: an industry-driven effort to target drug residence time
DA Schuetz, WEA de Witte, YC Wong, B Knasmueller, L Richter, DB Kokh, ...
Drug Discovery Today 22 (6), 896-911, 2017
612017
Automated molecular simulation based binding affinity calculator for ligand-bound HIV-1 proteases
SK Sadiq, D Wright, SJ Watson, SJ Zasada, I Stoica, PV Coveney
Journal of chemical information and modeling 48 (9), 1909-1919, 2008
602008
Explicit solvent dynamics and energetics of HIV‐1 protease flap opening and closing
SK Sadiq, G De Fabritiis
Proteins: Structure, Function, and Bioinformatics 78 (14), 2873-2885, 2010
532010
New approaches for computing ligand–receptor binding kinetics
NJ Bruce, GK Ganotra, DB Kokh, SK Sadiq, RC Wade
Current opinion in structural biology 49, 1-10, 2018
472018
Patient-specific simulation as a basis for clinical decision-making
SK Sadiq, MD Mazzeo, SJ Zasada, S Manos, I Stoica, CV Gale, ...
Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2008
432008
Optimized potential of mean force calculations for standard binding free energies
I Buch, SK Sadiq, G De Fabritiis
Journal of Chemical Theory and Computation 7 (6), 1765-1772, 2011
422011
Molecular modeling and simulation of membrane lipid-mediated effects on GPCRs
SK Sadiq, R Guixa-Gonzalez, E Dainese, M Pastor, G De Fabritiis, ...
Current medicinal chemistry 20 (1), 22-38, 2013
292013
Gag-Pol processing during HIV-1 virion maturation: a systems biology approach
B Könnyű, SK Sadiq, T Turányi, R Hírmondó, B Müller, HG Kräusslich, ...
PLoS computational biology 9 (6), e1003103, 2013
282013
Insights into a mutation-assisted lateral drug escape mechanism from the HIV-1 protease active site
SK Sadiq, S Wan, PV Coveney
Biochemistry 46 (51), 14865-14877, 2007
282007
Thumbs down for HIV: domain level rearrangements do occur in the NNRTI-bound HIV-1 reverse transcriptase
DW Wright, SK Sadiq, G De Fabritiis, PV Coveney
Journal of the American Chemical Society 134 (31), 12885-12888, 2012
222012
Real science at the petascale
RS Saksena, B Boghosian, L Fazendeiro, OA Kenway, S Manos, ...
Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2009
212009
Computing the role of near attack conformations in an enzyme-catalyzed nucleophilic bimolecular reaction
SK Sadiq, PV Coveney
Journal of chemical theory and computation 11 (1), 316-324, 2014
192014
Inter-subunit interactions drive divergent dynamics in mammalian and Plasmodium actin filaments
RG Douglas, P Nandekar, JE Aktories, H Kumar, R Weber, JM Sattler, ...
PLoS biology 16 (7), e2005345, 2018
102018
Rapid conformational fluctuations of disordered HIV-1 fusion peptide in solution
T Venken, A Voet, M De Maeyer, G De Fabritiis, SK Sadiq
Journal of chemical theory and computation 9 (7), 2870-2874, 2013
82013
Reaction–diffusion basis of retroviral infectivity
SK Sadiq
Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2016
72016
The myxobacterial metabolite Soraphen A inhibits HIV-1 by reducing virus production and altering virion composition
E Fleta-Soriano, K Smutná, JP Martinez, CL Oró, SK Sadiq, G Mirambeau, ...
Antimicrobial agents and chemotherapy 61 (8), e00739-17, 2017
62017
Reaction kinetics of catalyzed competitive heteropolymer cleavage
SK Sadiq, B Könnyü, V Müller, PV Coveney
The Journal of Physical Chemistry B 115 (37), 11017-11027, 2011
62011
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Articles 1–20