Bidirectional path-based non-equilibrium simulations for binding free energy-Reference-Cited by-同舟云学术

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Bidirectional path-based non-equilibrium simulations for binding free energy

Published:2024-07-08 Issue: Volume: Page:
ISSN:0026-8976
Container-title:Molecular Physics
language:en
Short-container-title:Molecular Physics

Author:

Ghidini Alessia¹^ORCID,Serra Eleonora²³,Decherchi Sergio⁴^ORCID,Cavalli Andrea¹²

Affiliation:

1. Centre Européen de Calcul Atomique et Moléculaire (CECAM), Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

2. Computational & Chemical Biology, Fondazione Istituto Italiano di Tecnologia, Genoa, Italy

3. Department of Pharmacy and Biotechnology (FaBiT), Alma Mater Studiorum - University of Bologna, Bologna, Italy

4. Data Science and Computation Facility, Fondazione Istituto Italiano di Tecnologia, Genoa, Italy

Publisher

Informa UK Limited

Link

https://www.tandfonline.com/doi/pdf/10.1080/00268976.2024.2374465

Reference58 articles.

1. Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation

2. Role of Molecular Dynamics and Related Methods in Drug Discovery

3. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling

4. Escaping free-energy minima

5. Steered molecular dynamics and mechanical functions of proteins

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