Lambda-ABF: Simplified, Portable, Accurate, and Cost-Effective Alchemical Free-Energy Computation-Reference-Cited by-同舟云学术

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Lambda-ABF: Simplified, Portable, Accurate, and Cost-Effective Alchemical Free-Energy Computation

Published:2024-05-28 Issue:11 Volume:20 Page:4481-4498
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Lagardère Louis¹²³^ORCID,Maurin Lise¹⁴,Adjoua Olivier¹,El Hage Krystel³,Monmarché Pierre¹⁴,Piquemal Jean-Philip¹³^ORCID,Hénin Jérôme⁵^ORCID

Affiliation:

1. Sorbonne Université, Laboratoire de Chimie Théorique, UMR 7616 CNRS, Paris 75005, France

2. Sorbonne Université, Institut Parisien de Chimie Physique et Théorique, FR2622 CNRS, 75005 Paris, France

3. Qubit Pharmaceuticals, 29 rue du Faubourg Saint Jacques, 75014 Paris, France

4. Sorbonne Université, Laboratoire Jacques-Louis Lions, UMR 7589 CNRS, 75005 Paris, France

5. Laboratoire de Biochimie Théorique, Université Paris Cité, CNRS, UPR 9080, 75005 Paris, France

Funder

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01249

Reference112 articles.

1. Monte Carlo simulation of differences in free energies of hydration

2. Free Energy Calculations

3. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

4. Calculation of absolute protein-ligand binding free energy from computer simulations

5. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

Cited by 3 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Automated Adaptive Absolute Binding Free Energy Calculations;Journal of Chemical Theory and Computation;2024-09-10

2. Convergence-Adaptive Roundtrip Method Enables Rapid and Accurate FEP Calculations;Journal of Chemical Theory and Computation;2024-09-05

3. Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach;Journal of Chemical Theory and Computation;2024-06-14

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