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Computing absolute binding affinities by Streamlined Alchemical Free Energy Perturbation
View ORCID ProfileEzry Santiago-McRae, View ORCID ProfileMina Ebrahimi, View ORCID ProfileJesse W. Sandberg, View ORCID ProfileGrace Brannigan, View ORCID ProfileJérôme Hénin
doi: https://doi.org/10.1101/2022.12.09.519809
Ezry Santiago-McRae
1Center for Computational and Integrative Biology, Rutgers University, Camden, New Jersey, 08102
Mina Ebrahimi
2Department of Physical Chemistry, School of Chemistry, College of Science, University of Tehran, Tehran 1417935840, Iran
3Université Paris Cité, Laboratoire de Biochimie Théorique, CNRS UPR 9080, 75005, Paris, France
4Institut de Biologie Physico-Chimique – Fondation Edmond de Rothschild, PSL Research University, Paris, France
Jesse W. Sandberg
1Center for Computational and Integrative Biology, Rutgers University, Camden, New Jersey, 08102
Grace Brannigan
1Center for Computational and Integrative Biology, Rutgers University, Camden, New Jersey, 08102
5Department of Physics, Rutgers University, Camden, New Jersey, 08102
Jérôme Hénin
3Université Paris Cité, Laboratoire de Biochimie Théorique, CNRS UPR 9080, 75005, Paris, France
4Institut de Biologie Physico-Chimique – Fondation Edmond de Rothschild, PSL Research University, Paris, France

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Posted December 10, 2022.
Computing absolute binding affinities by Streamlined Alchemical Free Energy Perturbation
Ezry Santiago-McRae, Mina Ebrahimi, Jesse W. Sandberg, Grace Brannigan, Jérôme Hénin
bioRxiv 2022.12.09.519809; doi: https://doi.org/10.1101/2022.12.09.519809
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