Shirts, Michael R. - University of Colorado - Chemical and Biological Engineering

个人简介

A.B., Harvard University (1999) Ph.D., Stanford University (2005) Post-doctoral Research Position, Columbia University (2005-2008)

近期论文

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J. E. Basconi, G. Carta and M. R. Shirts, "Effects of polymer graft properties on protein adsorption and transport in ion exchange chromatography: a multi-scale modeling study," Langmuir. 31(14), 41764187 (2015). E. D. Zhong and M. R. Shirts, "Thermodynamics of coupled protein adsorption and stability using hybrid Monte Carlo simulations," Langmuir 30(17), 49524961 (2014). J. I. Monroe, W. G. El-Nahal and M. R. Shirts, "Investigating the mutation resistance of non- nucleoside inhibitors of HIV-RT using multiple microsecond atomistic simulations," Proteins 82(1), 130144 (2014). C. M. Payne, W. Jiang, M. R. Shirts, M. E. Himmel, M. F. Crowley and G. T. Beckham, "Glycoside hydrolase processivity is directly related to oligosaccharide binding free energy," J. Am. Chem. Soc., 135(50), 1883118839 (2013). K. Wang, Y. Yang, J. D. Chodera and M. R. Shirts, "Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics," J. Comput. Aid. Mol. Des. 27 (12), 9891007 (2013). H. Paliwal and M. R. Shirts, "Using multistate reweighting to rapidly and efficiently explore molecu- lar simulation parameters space for nonbonded interactions," J. Chem. Theory Comput., 9 (11), 4700-4717 (2013). M. R. Shirts, "Simple Quantitative Tests to Validate Sampling from Thermodynamic Ensembles," J. Chem. Theory Comput., 9 (2), 909926 (2013). T. T. Pham and M. R. Shirts, "Optimal pairwise and non-pairwise alchemical pathways for free ener- gy calculations of molecular transformation in solution phase," J. Chem. Phys., 136 (12), 124120 (2012). J. D. Chodera and M. R. Shirts, "Replica exchange and expanded ensemble simulations as Gibbs sampling: Simple improvements for enhanced mixing," J. Chem. Phys., 135 (19), 194110 (2011).