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Theoretical and Computational Chemistry

Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo

Sukanya Sasmal, Samuel C. Gill, Nathan M. Lim, David Mobley

960

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Biological and Medicinal Chemistry

Whole Genome Sequence Analysis and Homology Modelling of a 3C Like Peptidase and a Non-Structural Protein 3 of the SARS-CoV-2 Shows Protein Ligand Interaction with an Aza-Peptide and a Noncovalent Lead Inhibitor with Possible Antiviral Properties

Arun Shanker, Divya Bhanu, Anjani Alluri, Samriddhi Gupta

11,429

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Theoretical and Computational Chemistry

Relative Binding Free Energy Predictions for Inhibitors of Tetrameric Influenza Virus Neuraminidase

Billy J Williams-Noonan, Elizabeth Yuriev, David K Chalmers

345

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Theoretical and Computational Chemistry

Towards an Understanding of Ligand Induced Functional Conformational Changes of MexB Efflux Transporter

Khondaker Miraz Rahman, Shirin Jamshidi, J Mark Sutton, Sara Jambarsang

330

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Theoretical and Computational Chemistry

Metal Cation-Binding Mechanisms of Q-Proline Peptoid Macrocycles in Solution

Matthew Hurley, Justin Northrup, Yunhui Ge, Christian Schafmeister, Vincent Voelz

414

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2

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Physical Chemistry

Reversibly Sampling Conformations and Binding Modes Using Molecular Darting

Samuel C. Gill, David Mobley

544

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Theoretical and Computational Chemistry

Optimal Dielectric Boundary for Binding Free Energy Estimates in the Implicit Solvent

Negin Forouzesh, Fatemeh Ghafouri, Igor Tolokh, Alexey Onufriev

117

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Analytical Chemistry

Native Mass Spectrometry Dissects the Structural Dynamics of an Allosteric Heterodimer of SARS-CoV-2 Nonstructural Proteins

Stephanie Thibert, Deseree Reid, Jesse Wilson, Rohith Varikoti, Natalia Maltseva, Katherine Schultz, Agustin Kruel, Gyorgy Babnigg, Andrzej Joachimiak, Neeraj Kumar, Mowei Zhou

378

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Biological and Medicinal Chemistry

Assessment of molecular dynamics time series descriptors in protein-ligand affinity prediction.

Jakub Poziemski, Artur Yurkevych, Pawel Siedlecki

804

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Theoretical and Computational Chemistry

REVO: Resampling of Ensembles by Variation Optimization

Nazanin Donyapour, Nicole Roussey, Alex Dickson

646

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Refine Search

19 results in Ligand binding in Keywords: Ligand binding

Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo

Whole Genome Sequence Analysis and Homology Modelling of a 3C Like Peptidase and a Non-Structural Protein 3 of the SARS-CoV-2 Shows Protein Ligand Interaction with an Aza-Peptide and a Noncovalent Lead Inhibitor with Possible Antiviral Properties

Relative Binding Free Energy Predictions for Inhibitors of Tetrameric Influenza Virus Neuraminidase

Towards an Understanding of Ligand Induced Functional Conformational Changes of MexB Efflux Transporter

Metal Cation-Binding Mechanisms of Q-Proline Peptoid Macrocycles in Solution

Reversibly Sampling Conformations and Binding Modes Using Molecular Darting

Optimal Dielectric Boundary for Binding Free Energy Estimates in the Implicit Solvent

Native Mass Spectrometry Dissects the Structural Dynamics of an Allosteric Heterodimer of SARS-CoV-2 Nonstructural Proteins

Assessment of molecular dynamics time series descriptors in protein-ligand affinity prediction.

REVO: Resampling of Ensembles by Variation Optimization

19 results in Keywords: Ligand binding