Free Energy Perturbation Calculations of Mutation Effects on SARS-CoV-2 RBD::ACE2 Binding Affinity

Journal of Molecular Biology - Tập 435 - Trang 168187 - 2023
Alina P. Sergeeva1, Phinikoula S. Katsamba2, Junzhuo Liao3, Jared M. Sampson3,4, Fabiana Bahna2, Seetha Mannepalli2, Nicholas C. Morano2, Lawrence Shapiro2,5, Richard A. Friesner3, Barry Honig1,2,5,6
1Department of Systems Biology, Columbia University Medical Center, New York, NY 10032, USA
2Zuckerman Mind Brain and Behavior Institute, Columbia University, New York, NY 10027, USA
3Department of Chemistry, Columbia University, New York, NY 10027 USA
4Schrödinger, Inc., New York, NY 10036, USA
5Department of Biochemistry and Molecular Biophysics, Columbia University, New York, NY 10032, USA
6Department of Medicine, Columbia University, New York, NY 10032, USA

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