Morgan Lawrenz, Ph.D.
Affiliations: | 2011 | Chemistry | University of California, San Diego, La Jolla, CA |
Area:
Analytical Chemistry, Computer ScienceGoogle:
"Morgan Lawrenz"Parents
Sign in to add mentor| Andrew McCammon | grad student | 2011 | UCSD | |
| (Using computational alchemy to predict protein-ligand binding free energies.) | ||||
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Publications
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| Lawrenz M, Shukla D, Pande VS. (2015) Cloud computing approaches for prediction of ligand binding poses and pathways. Scientific Reports. 5: 7918 |
| Lawrenz M, Wereszczynski J, Ortiz-Sánchez JM, et al. (2012) Thermodynamic integration to predict host-guest binding affinities. Journal of Computer-Aided Molecular Design. 26: 569-76 |
| Lawrenz M, Baron R, Wang Y, et al. (2012) Independent-Trajectory Thermodynamic Integration: a practical guide to protein-drug binding free energy calculations using distributed computing. Methods in Molecular Biology (Clifton, N.J.). 819: 469-86 |
| Lawrenz M, Baron R, Wang Y, et al. (2011) Effects of Biomolecular Flexibility on Alchemical Calculations of Absolute Binding Free Energies. Journal of Chemical Theory and Computation. 7: 2224-2232 |
| Lawrenz M, Wereszczynski J, Amaro R, et al. (2010) Impact of calcium on N1 influenza neuraminidase dynamics and binding free energy Proteins: Structure, Function and Bioinformatics. 78: 2523-2532 |
| Lawrenz M, Baron R, McCammon JA. (2009) Independent-Trajectories Thermodynamic-Integration Free-Energy Changes for Biomolecular Systems: Determinants of H5N1 Avian Influenza Virus Neuraminidase Inhibition by Peramivir. Journal of Chemical Theory and Computation. 5: 1106-1116 |