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6 results in Keywords: Absolute binding free energy

Theoretical and Computational Chemistry

Addressing sub-optimal poses in non-equilibrium alchemical calculations

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

Version 1 posted 03 October 2023

307

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Theoretical and Computational Chemistry

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

305

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Theoretical and Computational Chemistry

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

661

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Theoretical and Computational Chemistry

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

Version 1 posted 31 January 2022

880

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Biological and Medicinal Chemistry

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

500

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Theoretical and Computational Chemistry

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

581

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