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List of works by S Kashif Sadiq

Automated molecular simulation based binding affinity calculator for ligand-bound HIV-1 proteases.

scientific article published on 19 August 2008

Computing the role of near attack conformations in an enzyme-catalyzed nucleophilic bimolecular reaction.

scientific article

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

scientific article published on November 2010

Insights into a mutation-assisted lateral drug escape mechanism from the HIV-1 protease active site.

scientific article published on 4 December 2007

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

scientific article published on 05 November 2021

Optimized Potential of Mean Force Calculations for Standard Binding Free Energies.

scientific article published on 11 May 2011

Rapid Conformational Fluctuations of Disordered HIV-1 Fusion Peptide in Solution.

scientific article

Rapid and accurate prediction of binding free energies for saquinavir-bound HIV-1 proteases.

scientific article published on 29 January 2008

Reaction kinetics of catalyzed competitive heteropolymer cleavage.

scientific article published on 26 August 2011

Reaction-diffusion basis of retroviral infectivity.

scientific article published on November 2016

Real science at the petascale.

scientific article

Thumbs down for HIV: domain level rearrangements do occur in the NNRTI-bound HIV-1 reverse transcriptase.

scientific article published on 30 July 2012

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