Nathan M. Lim
Affiliations: | Pharmaceutical Sciences | University of California, Irvine, Irvine, CA |
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| Lim VT, Geragotelis AD, Lim NM, et al. (2020) Insights on small molecule binding to the Hv1 proton channel from free energy calculations with molecular dynamics simulations. Scientific Reports. 10: 13587 |
| Lim NM, Osato M, Warren GL, et al. (2020) Fragment pose prediction using non-equilibrium candidate Monte Carlo and molecular dynamics simulations. Journal of Chemical Theory and Computation |
| Sasmal S, Gill SC, Lim NM, et al. (2020) Sampling conformational changes of bound ligands using Nonequilibrium Candidate Monte Carlo. Journal of Chemical Theory and Computation |
| Jandova Z, Gill SC, Lim NM, et al. (2019) Binding modes and metabolism of caffeine. Chemical Research in Toxicology |
| Burley KH, Gill SC, Lim NM, et al. (2019) Enhancing Sidechain Rotamer Sampling Using Non-Equilibrium Candidate Monte Carlo. Journal of Chemical Theory and Computation |
| Lim VT, Lim NM, Geragotelis AD, et al. (2019) Computational Insights on Small Molecule Binding to the Hv1 Proton Channel Biophysical Journal. 116: 432a |
| Gill SC, Lim NM, Grinaway PB, et al. (2018) Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo. The Journal of Physical Chemistry. B |
| Lim NM, Wang L, Abel R, et al. (2016) Sensitivity in binding free energies due to protein reorganization. Journal of Chemical Theory and Computation |
| Mobley DL, Abel R, Wang L, et al. (2016) Examining how protein sampling impacts the convergence of relative binding free energy calculations F1000research. 5 |
| Holden JK, Kang S, Hollingsworth SA, et al. (2015) Structure-based design of bacterial nitric oxide synthase inhibitors. Journal of Medicinal Chemistry. 58: 994-1004 |