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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

615

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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

486

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Biological and Medicinal Chemistry

Working Paper

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

Jakub Poziemski, Artur Yurkevych, Pawel Siedlecki

Version 2 posted 17 October 2024

525

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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, Josh Beckham, Jamie Butalewicz, Sarah Sipe, Jon Huibregtse, Jennifer Brodbelt

Version 3 posted 04 September 2024

529

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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

330

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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

251

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Theoretical and Computational Chemistry

Working Paper

Estimation of ligand binding free energy using multi-eGO.

Bruno Stegani, Emanuele Scalone, Fran Bacic Toplek, Thomas Lohr, Stefano Gianni, Michele Vendruscolo, Riccardo Capelli, Carlo Camilloni

Version 1 posted 25 July 2024

384

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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

284

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Theoretical and Computational Chemistry

Working Paper

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

Negin Forouzesh, Fatemeh Ghafouri, Igor Tolokh, Alexey Onufriev

Version 1 posted 03 October 2024

61

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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

306

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17 results in Ligand binding in Keywords: Ligand binding

REVO: Resampling of Ensembles by Variation Optimization

Reversibly Sampling Conformations and Binding Modes Using Molecular Darting

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

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

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

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

Estimation of ligand binding free energy using multi-eGO.

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

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

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

17 results in Keywords: Ligand binding