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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

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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

256

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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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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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Analytical Chemistry

Working Paper

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

Version 1 posted 04 September 2023

304

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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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Analytical Chemistry

Working Paper

Binding of Per- and Polyfluoroalkyl Substances to β-Lactoglobulin from Bovine Milk

P. Chi Pham, Mackenzie Taylor, Giang Nguyen, Jeunesse Beltran, Jack Bennett, Junming Ho, William Donald

Version 2 posted 28 November 2023

200

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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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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

Reversibly Sampling Conformations and Binding Modes Using Molecular Darting

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

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

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

Binding of Per- and Polyfluoroalkyl Substances to β-Lactoglobulin from Bovine Milk

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

14 results in Keywords: Ligand Binding