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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

890

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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

354

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2

Citations

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

256

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Analytical Chemistry

Working Paper

Native mass spectrometry reveals binding interactions of SARS-CoV-2 PLpro with inhibitors and ISG15

Virginia James, Rianna Godula, Jessica Perez, Jamie Butalewicz, Sarah Sipe, Jon Huibregtse, Jennifer Brodbelt

Version 2 posted 12 February 2024

361

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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

258

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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

2,017

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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

11,070

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Inorganic Chemistry

Working Paper

Complexities of the interaction of Ni(II), Pd(II) and Pt(II) pyrrole-imine chelates with human serum albumin

Sheldon Sookai, Orde Munro

Version 3 posted 10 February 2023

255

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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

443

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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

3,458

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14 results in Ligand binding in Keywords: Ligand binding

Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo

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

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

Native mass spectrometry reveals binding interactions of SARS-CoV-2 PLpro with inhibitors and ISG15

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

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

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

Complexities of the interaction of Ni(II), Pd(II) and Pt(II) pyrrole-imine chelates with human serum albumin

Reversibly Sampling Conformations and Binding Modes Using Molecular Darting

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

14 results in Keywords: Ligand binding