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Theoretical and Computational Chemistry

Working Paper

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

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

Version 1 posted 18 January 2021

389

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2

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Theoretical and Computational Chemistry

Working Paper

Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes Using Nonequilibrium Candidate Monte Carlo

Samuel Gill, Nathan M. Lim, Patrick Grinaway, Ariën S. Rustenburg, Josh Fass, Gregory Ross, John D. Chodera, David Mobley

Version 5 posted 23 February 2018

3,518

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Theoretical and Computational Chemistry

Working Paper

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

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

Version 1 posted 10 March 2021

298

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Physical Chemistry

Working Paper

Reversibly Sampling Conformations and Binding Modes Using Molecular Darting

Samuel C. Gill, David Mobley

Version 2 posted 28 October 2020

499

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Biological and Medicinal Chemistry

Working Paper

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

Version 9 posted 27 April 2020

11,344

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Theoretical and Computational Chemistry

Working Paper

DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks

Rishal Aggarwal, Akash Gupta, Vineeth Chelur, C. V. Jawahar, U. Deva Priyakumar

Version 2 posted 15 July 2021

2,181

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Theoretical and Computational Chemistry

Working Paper

Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo

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

Version 1 posted 23 October 2019

941

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Theoretical and Computational Chemistry

Working Paper

REVO: Resampling of Ensembles by Variation Optimization

Nazanin Donyapour, Nicole Roussey, Alex Dickson

Version 3 posted 18 April 2019

624

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Theoretical and Computational Chemistry

Working Paper

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

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

Version 1 posted 14 September 2021

295

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Analytical Chemistry

Working Paper

Automated Bioanalytical Workflow for Ligand Binding Based Pharmacokinetic Assay Development

Brad Evans, Lai Yeung, Armen Beck, Annie Li, Dong Hun Lee, Gaurav Chopra, Kevin Bateman

Version 1 posted 03 March 2022

552

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17 results in Ligand Binding in Keywords: Ligand Binding

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

Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes Using Nonequilibrium Candidate Monte Carlo

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

Reversibly Sampling Conformations and Binding Modes Using Molecular Darting

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

DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks

Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo

REVO: Resampling of Ensembles by Variation Optimization

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

Automated Bioanalytical Workflow for Ligand Binding Based Pharmacokinetic Assay Development

17 results in Keywords: Ligand Binding