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Free Energy Perturbation Approach for Accurate Crystalline Aqueous Solubility Predictions
Hong, et al. J. Med. Chem., 2023- Publication
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Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279
Leit, et al. J. Med. Chem., 2023, 66(15), 10473–10496- Publication
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Geometric Deep Learning for Structure-Based Ligand Design
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Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?
Vögele, et al. J. Chem. Theory Comput., 2023, 19(22), 8414–8422- Publication
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The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
Ross, et al. Communications Chemistry, 2023, 6(222)- Publication
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Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors
Michino, et al. ACS Bio & Med Chem Au, 2023- Publication
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FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning
C’sar de Oliveira, et al. Journal of Chemical Information and Modeling, 2023- Publication
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Disulfide Bond Engineering of an Endoglucanase from Penicillium verruculosum to Improve Its Thermostability
Anna Bashirova, et al. Int J Mol Sci, 2023, 20(7), 1602- Publication
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Atomistic simulations of the Escherichia coli ribosome provide selection criteria for translationally active substrates
Zoe L. Watson, et al. Nature Chemistry, 2023- Publication
- May 11, 2023
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations
Wei Chen, et al. Journal of Chemical Information and Modeling, 2023- Publication
- Nov 16, 2022
Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations
Dilek Coskun, et al. Journal of Chemical Theory and Computation, 2022, 18(12), 7193-7204- Publication
- Apr 26, 2023
Rational design of a highly immunogenic prefusion-stabilized F glycoprotein antigen for a respiratory syncytial virus vaccine
Che, et al. Sci Transl Med, 2023, 15(693)Case Studies
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Study of key residues in MERS-CoV and SARS-CoV-2 main proteases for resistance against clinically applied inhibitors nirmatrelvir and ensitrelvir
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Novel druggable space in human KRAS G13D discovered using structural bioinformatics and a P-loop targeting monoclonal antibody
Jungholm O et al., Scientific Reports, 2024, 14(1), 19656- Publication
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Harnessing free energy calculations to achieve kinome-wide selectivity in drug discovery campaigns: Wee1 case study
Knight J, et al. ChemRxiv, 2024, PreprintWebinars
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Accelerated in silico discovery of SGR-1505: A potent MALT1 allosteric inhibitor for the treatment of mature B-cell malignancies
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Characterizing small drug-like molecules with automated computational spectra prediction
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