Search

Theoretical and Computational Chemistry

Working Paper

Optimal Molecular Design: Generative Active Learning Combining REINVENT with Absolute Binding Free Energy Simulations

Hannes Loeffler, Shunzhou Wan, Marco Klähn, Agastya Bhati, Peter Coveney

Version 1 posted 26 April 2024

1,174

Downloads

Theoretical and Computational Chemistry

Working Paper

Comparing the performance of different AMBER protein forcefields, partial charge assignments, and water models for absolute binding free energy calculations

David Huggins

Version 1 posted 31 January 2022

936

Downloads

Biological and Medicinal Chemistry

Working Paper

A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints

Maurice Karrenbrock, Piero Procacci, Francesco Luigi Gervasio

Version 1 posted 28 February 2023

622

Downloads

Theoretical and Computational Chemistry

Working Paper

Covalent and Non-Covalent Binding Free Energy Calculations for Peptidomimetic Inhibitors of SARS-CoV-2 Main Protease

Ernest Awoonor-Williams, Abd Al-Aziz A. Abu-Saleh

Version 1 posted 26 November 2020

711

Downloads

Theoretical and Computational Chemistry

Working Paper

Insight into the Binding Energetics of Targeted Reversible Covalent Inhibitors of the SARS-CoV-2 Main Protease

Ernest Awoonor-Williams

Version 2 posted 09 December 2021

333

Downloads

Theoretical and Computational Chemistry

Working Paper

FEP-SPell-ABFE: An Open-Source Automated Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery

Pengfei Li, Tingting Pu, Ye Mei

Version 1 posted 23 October 2024

304

Downloads

Theoretical and Computational Chemistry

Working Paper

Addressing sub-optimal poses in non-equilibrium alchemical calculations

Maurice Karrenbrock, Valerio Rizzi, Piero Procacci, Francesco Luigi Gervasio

Version 1 posted 03 October 2023

399

Downloads

Refine Search

7 results in absolute binding free energy in Keywords: absolute binding free energy

Optimal Molecular Design: Generative Active Learning Combining REINVENT with Absolute Binding Free Energy Simulations

Comparing the performance of different AMBER protein forcefields, partial charge assignments, and water models for absolute binding free energy calculations

A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints

Covalent and Non-Covalent Binding Free Energy Calculations for Peptidomimetic Inhibitors of SARS-CoV-2 Main Protease

Insight into the Binding Energetics of Targeted Reversible Covalent Inhibitors of the SARS-CoV-2 Main Protease

FEP-SPell-ABFE: An Open-Source Automated Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery

Addressing sub-optimal poses in non-equilibrium alchemical calculations

7 results in Keywords: absolute binding free energy