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Kinetic characterization of the critical step in HIV-1 protease maturation

Proceedings of the National Academy of Sciences - PNAS, 2012-12, Vol.109 (50), p.20449-20454

2012

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New approaches for computing ligand–receptor binding kinetics

Current opinion in structural biology, 2018-04, Vol.49, p.1-10

2018

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Reaction-diffusion basis of retroviral infectivity

Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2016-11, Vol.374 (2080), p.20160148

Sadiq, S. Kashif

2016

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Kinetics for Drug Discovery: an industry-driven effort to target drug residence time

Drug discovery today, 2017-06, Vol.22 (6), p.896-911

2017

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Inter-subunit interactions drive divergent dynamics in mammalian and Plasmodium actin filaments

PLoS biology, 2018-07, Vol.16 (7), p.e2005345-e2005345

2018

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Fine-Tuning of Sequence Specificity by Near Attack Conformations in Enzyme-Catalyzed Peptide Hydrolysis

Catalysts, 2020-06, Vol.10 (6), p.684

Sadiq, S. Kashif

2020

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Explicit solvent dynamics and energetics of HIV-1 protease flap opening and closing

Proteins, structure, function, and bioinformatics, 2010-11, Vol.78 (14), p.2873-2885

2010

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Rapid and Accurate Prediction of Binding Free Energies for Saquinavir-Bound HIV-1 Proteases

Journal of the American Chemical Society, 2008-02, Vol.130 (8), p.2639-2648

2008

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Accurate Ensemble Molecular Dynamics Binding Free Energy Ranking of Multidrug-Resistant HIV-1 Proteases

Journal of chemical information and modeling, 2010-05, Vol.50 (5), p.890-905

2010

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Optimized Potential of Mean Force Calculations for Standard Binding Free Energies

Journal of chemical theory and computation, 2011-06, Vol.7 (6), p.1765-1772

2011

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Gag-Pol processing during HIV-1 virion maturation: a systems biology approach

PLoS computational biology, 2013-06, Vol.9 (6), p.e1003103

2013

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Thumbs Down for HIV: Domain Level Rearrangements Do Occur in the NNRTI-Bound HIV‑1 Reverse Transcriptase

Journal of the American Chemical Society, 2012-08, Vol.134 (31), p.12885-12888

2012

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Rapid Conformational Fluctuations of Disordered HIV‑1 Fusion Peptide in Solution

Journal of chemical theory and computation, 2013-07, Vol.9 (7), p.2870-2874

2013

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Automated Molecular Simulation Based Binding Affinity Calculator for Ligand-Bound HIV-1 Proteases

Journal of Chemical Information and Modeling, 2008-09, Vol.48 (9), p.1909-1919

2008

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Computing the Role of Near Attack Conformations in an Enzyme-Catalyzed Nucleophilic Bimolecular Reaction

Journal of chemical theory and computation, 2015-01, Vol.11 (1), p.316-324

2015

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Multiscale Approach for Computing Gated Ligand Binding from Molecular Dynamics and Brownian Dynamics Simulations

Journal of chemical theory and computation, 2021-12, Vol.17 (12), p.7912-7929

2021

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Patient-specific simulation as a basis for clinical decision-making

Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2008-09, Vol.366 (1878), p.3199-3219

2008

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Conformational Analysis of Heparin-Analogue Pentasaccharides by Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulations

Journal of chemical information and modeling, 2021-06, Vol.61 (6), p.2926-2936

2021

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Real science at the petascale

Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2009-06, Vol.367 (1897), p.2557-2571

2009

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The Myxobacterial Metabolite Soraphen A Inhibits HIV-1 by Reducing Virus Production and Altering Virion Composition

Antimicrobial agents and chemotherapy, 2017-08, Vol.61 (8)

2017

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Insights into a Mutation-Assisted Lateral Drug Escape Mechanism from the HIV-1 Protease Active Site

Biochemistry (Easton), 2007-12, Vol.46 (51), p.14865-14877

2007

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Reaction Kinetics of Catalyzed Competitive Heteropolymer Cleavage

The journal of physical chemistry. B, 2011-09, Vol.115 (37), p.11017-11027

2011

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Modeling Reaction-Triggered Infectivity during Retroviral Assembly and Maturation

Biophysical journal, 2018-02, Vol.114 (3), p.59a-59a

Sadiq, S. Kashif

2018

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Reaction—diffusion basis of retroviral infectivity

Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2016-11, Vol.374 (2080), p.1-16

Sadiq, S. Kashif

2016

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Kinetic characterization of the critical step in HIV-1 protease maturation

New approaches for computing ligand–receptor binding kinetics

Reaction-diffusion basis of retroviral infectivity

Kinetics for Drug Discovery: an industry-driven effort to target drug residence time

Inter-subunit interactions drive divergent dynamics in mammalian and Plasmodium actin filaments

Fine-Tuning of Sequence Specificity by Near Attack Conformations in Enzyme-Catalyzed Peptide Hydrolysis

Explicit solvent dynamics and energetics of HIV-1 protease flap opening and closing

Rapid and Accurate Prediction of Binding Free Energies for Saquinavir-Bound HIV-1 Proteases

Accurate Ensemble Molecular Dynamics Binding Free Energy Ranking of Multidrug-Resistant HIV-1 Proteases

The HIV-1 Nucleocapsid Regulates Its Own Condensation by Phase-Separated Activity-Enhancing Sequestration of the Viral Protease during Maturation

Optimized Potential of Mean Force Calculations for Standard Binding Free Energies

Gag-Pol processing during HIV-1 virion maturation: a systems biology approach

Thumbs Down for HIV: Domain Level Rearrangements Do Occur in the NNRTI-Bound HIV‑1 Reverse Transcriptase

Rapid Conformational Fluctuations of Disordered HIV‑1 Fusion Peptide in Solution

Automated Molecular Simulation Based Binding Affinity Calculator for Ligand-Bound HIV-1 Proteases

Computing the Role of Near Attack Conformations in an Enzyme-Catalyzed Nucleophilic Bimolecular Reaction

Multiscale Approach for Computing Gated Ligand Binding from Molecular Dynamics and Brownian Dynamics Simulations

Patient-specific simulation as a basis for clinical decision-making

Conformational Analysis of Heparin-Analogue Pentasaccharides by Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulations

Real science at the petascale

The Myxobacterial Metabolite Soraphen A Inhibits HIV-1 by Reducing Virus Production and Altering Virion Composition

Insights into a Mutation-Assisted Lateral Drug Escape Mechanism from the HIV-1 Protease Active Site

Reaction Kinetics of Catalyzed Competitive Heteropolymer Cleavage

Modeling Reaction-Triggered Infectivity during Retroviral Assembly and Maturation

Reaction—diffusion basis of retroviral infectivity

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