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  • Publication
  • Jan 22, 2024
The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
Ross, et al. Communications Chemistry, 2023, 6(222)
  • Publication
  • Jul 3, 2023
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
  • May 5, 2023
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 18, 2023
Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation
Shan Sun, et al. Journal of Chemical Information and Modeling, 2023
  • Publication
  • May 19, 2022
Plasticity in ligand recognition at somatostatin receptors
Michael J. Robertson, et al. Nature Structural & Molecular Biology, 2022, 29, 210-217
  • Publication
  • Jun 11, 2021
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space
Lu C.; Wu C.; Ghoreishi D.; Chen W.; Wang L.; Damm W.; Ross G.A.; Dahlgren M.K.; Russell E.; Von Bargen C.D.; Abel R.; Friesner R.A.; and Harder E.D., 2021
  • Publication
  • Aug 17, 2020
Novel, Self-Assembling Dimeric Inhibitors of Human ‘ Tryptase
Giardina, et al. J. Med. Chem., 2020, 63(6), 3004-3027
  • Publication
  • Feb 19, 2019
OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules
Roos, et al. J. Chem. Theory Comput., 2019, 1863-1874
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