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16 results in Keywords: protein-ligand binding

Biological and Medicinal Chemistry

Working Paper

Equilibrium and Non-equilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations

Agastya Prakash Bhati, Shunzhou Wan, Peter V. Coveney

Version 3 posted 17 October 2024

488

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Biological and Medicinal Chemistry

Working Paper

Roles of Water Molecules in STING Activation: A Computational Perspective

Hannah Gates, Rachel Payne, Haley Pfeifer, Lyly Le, Silvia Crivelli, Masakatsu Watanabe

Version 1 posted 02 September 2024

128

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Theoretical and Computational Chemistry

Working Paper

Simulating Protein-Ligand Binding with Neural Network Potentials

Shae-Lynn Lahey, Christopher Rowley

Version 1 posted 29 November 2019

769

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Theoretical and Computational Chemistry

Working Paper

Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design

Yuriy Khalak, Gary Tresadern, Matteo Aldeghi, Hannah Magdalena Baumann, David L. Mobley, Bert L. de Groot, Vytautas Gapsys

Version 2 posted 27 September 2021

1,437

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Theoretical and Computational Chemistry

Working Paper

Deep Protein-Ligand Binding Prediction Using Unsupervised Learned Representations

Paul Kim, Robin Winter, Djork-Arné Clevert

Version 1 posted 08 January 2020

1,780

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Citations

Theoretical and Computational Chemistry

Working Paper

Large Scale Study of Ligand-Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

Agastya P Bhati, Peter V. Coveney

Version 2 posted 02 March 2022

536

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Theoretical and Computational Chemistry

Working Paper

Multi-task Proteochemometric Modelling

Anastasia Pentina, Djork-Arné Clevert

Version 1 posted 16 February 2022

653

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Biological and Medicinal Chemistry

Working Paper

Evaluation of Cross-Validation Strategies in Sequence-Based Binding Prediction Using Deep Learning

Angela Lopez-del Rio, Alfons Nonell-Canals, David Vidal, Alexandre Perera-Lluna

Version 1 posted 27 September 2018

686

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Theoretical and Computational Chemistry

Working Paper

RASPD+: Fast Protein-Ligand Binding Free Energy Prediction Using Simplified Physicochemical Features

Stefan Holderbach, Lukas Adam, Bhyravabhotla Jayaram, Rebecca Wade, Goutam Mukherjee

Version 2 posted 01 September 2020

906

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Biological and Medicinal Chemistry

Working Paper

Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets

Agastya P. Bhati, Art Hoti, Andrew Potterton, Mateusz K. Bieniek, Peter V. Coveney

Version 3 posted 10 May 2023

863

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16 results in protein-ligand binding in Keywords: protein-ligand binding

Equilibrium and Non-equilibrium Ensemble Methods for Accurate, Precise and Reproducible Absolute Binding Free Energy Calculations

Roles of Water Molecules in STING Activation: A Computational Perspective

Simulating Protein-Ligand Binding with Neural Network Potentials

Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design

Deep Protein-Ligand Binding Prediction Using Unsupervised Learned Representations

Large Scale Study of Ligand-Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

Multi-task Proteochemometric Modelling

Evaluation of Cross-Validation Strategies in Sequence-Based Binding Prediction Using Deep Learning

RASPD+: Fast Protein-Ligand Binding Free Energy Prediction Using Simplified Physicochemical Features

Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets

16 results in Keywords: protein-ligand binding