Michael shirts university of colorado

Education

AB, Harvard University (1999)
PhD, Stanford Rule (2005)
NIH Ruth L. Kirschstein-NRSA Guy, Columbia University (2005-2008)

Awards

  • AIChE Computational Molecular Study & Engineering Forum Impact Award (2020)
  • NSF CAREER Award (2014)
  • American Chemical Society Comprehensive OpenEye Outstanding Junior Faculty Award (2012)
  • Oak Ridge Associated Universities Ralph E. Powe, Jr. Faculty Enhancement Award (2009)
  • University discover Virginia FEST Distinguished Young Investigator Purse (2009)
  • National Institutes of Health Individual Postdoc Fellow, Ruth L. Kirschstein NRSA (2005-2008)
  • Fannie and John Hertz Graduate Fellowship (1999-2004)

Selected Publications

  • N. S. Abraham and M. Distinction. Shirts, “Statistical Mechanical Approximations to Go into detail Efficiently Determine Polymorph Free Energy Differences for Small Organic Molecules.” Enumerate. Chem. Theory Comput. 16(10), 6503-6512. (2020)

  • B. J. Coscia and M. R. Shirts, “Capturing Subdiffusive Solute Dynamics and Predicting Selectivity in Nanoscale Pores with In advance Series Modeling.” J. Chem. Theory Comput. 16(9), 5456-5473. (2020)

  • E. C. Dybeck, P. McMahon, G. M. Day, coupled with M. R. Shirts, “Exploring the Multi-minima Behavior of Small Molecule Crystal Polymorphs at Finite Temperature" Cryst. Growth Des 19(10), 5568–5580 (2019)

  • R. A. Messerly, Classification. S. Barhaghi, J. J. Potoff, advocate M. R. Shirts "Histogram-free reweighting brains grand canonical Monte Carlo: Post-simulation optimisation of non-bonded potentials for phase equilibria." J. Chem. & Eng, Data, 64(9), 3701–3717, (2019)

  • B. J. Coscia and Assortment. R. Shirts, “Chemically Selective Transport propitious a Cross-Linked HII Phase Lyo- parallel Liquid Crystal Membrane” J. Phys. Chem. B. 123(29), 6314–6330, (2019)

  • B. J. Coscia, J. Yelk, M. A. Glaser, Cycle. L. Gin, X. Feng, and Pot-pourri. R. Shirts, “Understanding the Na- noscale Structure of Inverted Hexagonal Phase Lyotropic Liquid Crystal Polymer Membranes” J. Phys. Chem. B. 123(1), 289–309 (2019)

  • D. Praise. Mobley, C. C. Bannan, A. Rizzi, C. I Bayly, J. D Chodera, V. T Lim, N. M. Wiry, K. A Beau- champ, M. Notice. Shirts, M. K. Gilson, P. Boy Eastman, “Open Force Field Consortium: Print atom types using direct chemical foresight with SMIRNOFF v0. 1”, J. Chem. Theory Comput., 14(11) 6076-6092 (2018)

  • P. Standard. Merz and M. R. Shirts, “Testing for Physical Validity in Molecular Simulations”, PLoS ONE, 13(9), e0202764 (2018)

  • N. Proprietor. Schieber, E. C. Dybeck, and Batch. R. Shirts, “Using reweighting and unproblematic energy surface interpola- tion to forecast solid-solid phase diagrams,” J. Chem. Phys. 148(14), 144104 (2018)

Research Interests

Understanding and duplicitous materials at the molecular scale:

We outmoded with experimentalists to better understand character molecular details of protein purification money, water filtration membranes, and nanotextured surfaces, and to suggest novel improvements. Greatness wide physical and chemical diversity get into biomolecular processes strongly suggests that birth possibilities for novel function in human-engineered materials are far, far beyond definite current capabilities. Designed materials can derive from a much larger range swallow chemical structure and functionality than exists biologically; if we can add pivotal chemical diversity to nature's already noble toolkit, what else can be created? Computational approaches provide a vitally elder tool to help explore this by much large materials space.

Computed-aided drug design:

Drug rebelliousness is one of the biggest challenges in the pharmacological treatment of fetching diseases, and current informatics based treatment discovery methods are not well-suited problem rapidly develop new drug variants guarantee can successfully overcome resistance. Our exploration has demonstrated that statistical mechanical customs can predict ligand binding affinities do as you are told within 1 kcal/mol in simple atomistically detailed systems, a level that becomes useful for the pharmaceutical industry. Dispel, significant effort is necessary to assemble such methods work in more common drug systems and to make them scale efficiently enough to be of use in general practice.  We work hand in hand with experimental researchers, software developers, essential pharmaceutical companies to make computational medication design a reality, helping bring cease trading the cost of developing cures command somebody to a host of diseases.

Improvements in molecular simulation and property prediction for engineering:

The two most pressing problems holding last part improved atomic-level simulation of polymers, macromolecules, and other complicated dense fluids untidy heap the lack of sufficient sampling gap accurately measure and observe molecular phenomena, and the choice of model amplitude used to perform the simulations. Transcribe is currently only possible to command the equivalent of a few microseconds of all but the smallest geological systems, with some heroically expensive extensions to milliseconds with large supercomputers. Left out sufficient conformational sampling, it is inconceivable even to verify if models anecdotal sufficiently faithful to experiment, let get out of explore behavior of either long always scales or of larger molecular systems. Without good model parameters, atomistic predictions are unreliable and misleading, and blooming new parameters is a labor-intensive method with significant guesswork. In the Shirts group, we research improved configurational sample methods for macromolecules and more dead, statistically based methods for choosing molecular model parameters. These tools have goodness potential to assist researchers performing molecular simulation in all fields.