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Journal of Molecular Biology|June 24, 2023
Free Energy Perturbation Calculations of Mutation Effects on SARS-CoV-2 RBD::ACE2 Binding AffinityAlina P Sergeeva, Phinikoula S Katsamba, Junzhuo Liao, et al.Journal of Chemical Information and Modeling|February 20, 2025
Predicting Resistance to Small Molecule Kinase InhibitorsAnu Nagarajan, Katherine Amberg-Johnson, Evan Paull, et al.ACS Chemical Neuroscience|December 5, 2023
Basic Residues at Position 11 of α-Conotoxin LvIA Influence Subtype Selectivity between α3β2 and α3β4 Nicotinic Receptors via an Electrostatic MechanismYves Haufe, Veeresh Kuruva, Ziyana Samanani, et al.Chemmedchem|March 23, 2012
The importance of the trans-enamine intermediate as a β-lactamase inhibition strategy probed in inhibitor-resistant SHV β-lactamase variantsWei Ke, Elizabeth A Rodkey, Jared M Sampson, et al.Virology|March 10, 2012
Functional and immunochemical cross-reactivity of V2-specific monoclonal antibodies from HIV-1-infected individualsMiroslaw K Gorny, Ruimin Pan, Constance Williams, et al.Biorxiv : the Preprint Server for Biology|May 7, 2026
A functional investigation of antibody Fc-FcRn variant binding guided by *in silico* free energy perturbation methodsJared M Sampson, Alina P Sergeeva, Tianyang Gao, et al.Journal of the American Chemical Society|September 9, 2010
Design, synthesis, and crystal structures of 6-alkylidene-2'-substituted penicillanic acid sulfones as potent inhibitors of Acinetobacter baumannii OXA-24 carbapenemaseGerman Bou, Elena Santillana, Anjaneyulu Sheri, et al.Journal of Molecular Biology|June 6, 2024
Robust Prediction of Relative Binding Energies for Protein-Protein Complex Mutations Using Free Energy Perturbation CalculationsJared M Sampson, Daniel A Cannon, Jianxin Duan, et al.Cell Host & Microbe|December 3, 2020
Cryo-EM Structures of SARS-CoV-2 Spike without and with ACE2 Reveal a pH-Dependent Switch to Mediate Endosomal Positioning of Receptor-Binding DomainsTongqing Zhou, Yaroslav Tsybovsky, Jason Gorman, et al.Biorxiv : the Preprint Server for Biology|May 7, 2024
Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculationsJared M Sampson, Daniel A Cannon, Jianxin Duan, et al.Pageof 3