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S. Sadiq · SciRah

Researcher profile · Semantic Scholar

S. Sadiq

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S. Sadiq — researcher profile on SciRah

h-index: 17
Works: 42
Citations: 1,328

Most-cited papers

Kinetics for Drug Discovery: an industry-driven effort to target drug residence time.
D. Schuetz, W. D. de Witte, Y. Wong, Bernhard Knasmueller +22 more
2017Drug Discovery Today196 citations Open access
Semantic Scholar
Rapid and accurate prediction of binding free energies for saquinavir-bound HIV-1 proteases.
Ileana Stoica, S. Sadiq, P. Coveney
2008Journal of the American Chemical Society153 citations
Semantic Scholar
New approaches for computing ligand-receptor binding kinetics.
Neil J. Bruce, Gaurav K. Ganotra, D. Kokh, S. Sadiq +1 more
2018Current Opinion in Structural Biology126 citations
Semantic Scholar
Accurate Ensemble Molecular Dynamics Binding Free Energy Ranking of Multidrug-Resistant HIV-1 Proteases
S. Sadiq, D. Wright, O. Kenway, P. Coveney
2010Journal of Chemical Information and Modeling103 citations
Semantic Scholar
Kinetic characterization of the critical step in HIV-1 protease maturation
S. Sadiq, Frank Noé, G. de Fabritiis
2012Proceedings of the National Academy of Sciences of the United States of America98 citations Open access
Semantic Scholar
AlphaDesign: A de novo protein design framework based on AlphaFold
M. Jendrusch, J. Korbel, S. Sadiq
2021bioRxiv86 citations Open access
Semantic Scholar
Automated Molecular Simulation Based Binding Affinity Calculator for Ligand-Bound HIV-1 Proteases
S. Sadiq, D. Wright, Simon J. Watson, Stefan J. Zasada +2 more
2008Journal of Chemical Information and Modeling76 citations
Semantic Scholar
Explicit solvent dynamics and energetics of HIV‐1 protease flap opening and closing
S. Sadiq, G. de Fabritiis
2010Proteins: Structure, Function, and Bioinformatics67 citations
Semantic Scholar
Gag-Pol Processing during HIV-1 Virion Maturation: A Systems Biology Approach
Balázs Könnyű, S. Sadiq, T. Turányi, Rita Hirmondó +4 more
2013PLoS Comput. Biol.62 citations Open access
Semantic Scholar
Computing the role of near attack conformations in an enzyme-catalyzed nucleophilic bimolecular reaction.
S. Sadiq, P. Coveney
2015Journal of Chemical Theory and Computation50 citations
Semantic Scholar
Inter-subunit interactions drive divergent dynamics in mammalian and Plasmodium actin filaments
Ross G. Douglas, P. Nandekar, Julia-Elisabeth Aktories, H. Kumar +7 more
2018PLoS Biology48 citations Open access
Semantic Scholar
Patient-specific simulation as a basis for clinical decision-making
S. Sadiq, M. Mazzeo, S. Zasada, S. Manos +6 more
2008Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences42 citations Open access
Semantic Scholar
Optimized Potential of Mean Force Calculations for Standard Binding Free Energies.
Ignasi Buch, S. Sadiq, G. de Fabritiis
2011Journal of Chemical Theory and Computation41 citations
Semantic Scholar
Insights into a mutation-assisted lateral drug escape mechanism from the HIV-1 protease active site.
S. Sadiq, S. Wan, P. Coveney
2007Biochemistry30 citations
Semantic Scholar
Thumbs down for HIV: domain level rearrangements do occur in the NNRTI-bound HIV-1 reverse transcriptase.
D. Wright, S. Sadiq, G. de Fabritiis, P. Coveney
2012Journal of the American Chemical Society23 citations
Semantic Scholar
Real science at the petascale
R. Saksena, B. Boghosian, L. Fazendeiro, O. Kenway +6 more
2009Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences21 citations Open access
Semantic Scholar
AlphaDesign: a de novo protein design framework based on AlphaFold
Michael Jendrusch, A. Yang, Elisabetta Cacace, Jacob Bobonis +11 more
2025Molecular Systems Biology17 citations Open access
Semantic Scholar
A community effort in SARS-CoV-2 drug discovery
Johannes Schimunek, Philipp Seidl, Katarina Elez, Tim Hempel +148 more
2023Molecular Informatics15 citations Open access
Semantic Scholar
The HIV-1 Nucleocapsid Regulates Its Own Condensation by Phase-Separated Activity-Enhancing Sequestration of the Viral Protease during Maturation
S. Lyonnais, S. Sadiq, C. Lorca-Oró, L. Dufau +14 more
2021Viruses11 citations Open access
Semantic Scholar
Conformational Analysis of Heparin-Analogue Pentasaccharides by Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulations
G. Balogh, Tamás Gyöngyösi, I. Timári, M. Herczeg +4 more
2021Journal of Chemical Information and Modeling8 citations Open access
Semantic Scholar
The Myxobacterial Metabolite Soraphen A Inhibits HIV-1 by Reducing Virus Production and Altering Virion Composition
Eric Fleta-Soriano, K. Smutná, J. Martínez, Cristina Lorca Oró +8 more
2017Antimicrobial Agents and Chemotherapy8 citations Open access
Semantic Scholar
Rapid Conformational Fluctuations of Disordered HIV-1 Fusion Peptide in Solution.
T. Venken, A. Voet, M. de Maeyer, G. de Fabritiis +1 more
2013Journal of Chemical Theory and Computation8 citations
Semantic Scholar
Reaction kinetics of catalyzed competitive heteropolymer cleavage.
S. Sadiq, Balázs Könnyű, Viktor Müller, P. Coveney
2011Journal of Physical Chemistry B8 citations
Semantic Scholar
Multiscale Approach for Computing Gated Ligand Binding from Molecular Dynamics and Brownian Dynamics Simulations.
S. Sadiq, Abraham Muñiz Chicharro, Patrick Friedrich, R. Wade
2021Journal of Chemical Theory and Computation7 citations Open access
Semantic Scholar
Reaction–diffusion basis of retroviral infectivity
S. Sadiq
2016Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences6 citations Open access
Semantic Scholar
A lightweight application hosting environment for grid computing
P. Coveney, S. Sadiq, R. Saksena, J. Thyveetil +3 more
20065 citations
Semantic Scholar
Fine-Tuning of Sequence Specificity by Near Attack Conformations in Enzyme-Catalyzed Peptide Hydrolysis
S. Sadiq
2020Catalysts4 citations Open access
Semantic Scholar
Grid Assisted Ensemble Molecular Dynamics Simulations of HIV-1 Proteases Reveal Novel Conformations of the Inhibitor Saquinavir
S. Sadiq, Stefan J. Zasada, P. Coveney
2006International Symposium on Computational Life Sciences4 citations
Semantic Scholar
The HIV-1 ribonucleoprotein dynamically regulates its condensate behavior and drives acceleration of protease activity through membraneless granular phase separation
S. Lyonnais, S. Sadiq, C. Lorca-Oró, L. Dufau +14 more
2019bioRxiv3 citations Open access
Semantic Scholar
A multiscale approach for computing gated ligand binding from molecular dynamics and Brownian dynamics simulations
S. Sadiq, Abraham Muñiz Chicharro, Patrick Friedrich, R. Wade
2021bioRxiv2 citations Open access
Semantic Scholar
Equilibrium Model of Drug-Modulated GagPol-Embedded HIV-1 Reverse Transcriptase Dimerization to Enhance Premature Protease Activation
S. Sadiq, G. Mirambeau, A. Meyerhans
2018AIDS Research and Human Retroviruses1 citations
Semantic Scholar
Optimized potential of mean force calculations of standard binding free energy
Ignasi Buch, S. Sadiq, G. de Fabritiis
20111 citations
Semantic Scholar
Constructing chained molecular dynamics. Simulations of HIV-1 protease using the application hosting environment
P. Coveney, S. Sadiq, R. Saksena, S. Zasada
20061 citations
Semantic Scholar
Integrative approaches for modelling enzyme reaction-modulated assembly of phaseseparated biomolecular condensates
S. Sadiq
20190 citations
Semantic Scholar
Modeling Reaction-Triggered Infectivity during Retroviral Assembly and Maturation
S. Sadiq
20180 citations Open access
Semantic Scholar
Computing Protein-Ligand Binding Association Rate Constants by Combining Brownian Dynamics and Molecular Dynamics Simulations
S. Sadiq, R. Wade
20180 citations Open access
Semantic Scholar
Towards Personalised Drug Ranking in Clinical Decision Support
D. Wright, S. Wan, S. Sadiq, S. Zasada +1 more
20120 citations
Semantic Scholar
Thumbs Down: Subdomain Rearrangements in the Drug Bound HIV-1 Reverse Transcriptase
D. Wright, S. Sadiq, P. Coveney
20120 citations Open access
Semantic Scholar
Capturing the Initial Autocatalytic Maturation Mechanism of HIV-1 protease at Atomic Resolution
S. Sadiq, G. de Fabritiis
20110 citations Open access
Semantic Scholar
Rapid and Accurate Binding Free Energy Prediction for Inhibitor-Bound HIV-1 Enzymes
P. Coveney, D. Wright, S. Sadiq
20100 citations Open access
Semantic Scholar
Virtual Physiological Human research initiative: the future for rational HIV treatment design?
Ileana Stoica, S. Sadiq, Catherine V. Gale, P. Coveney
20080 citations
Semantic Scholar
Ensemble molecular dynamics simulations of HIV-1 protease with the inhibitor saquinavir: insights into the molecular basis of drug resistance caused by the G48V and L90M mutations
S. Sadiq, S. Wan, P. Coveney
20060 citations
Semantic Scholar

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