Michael shirts university of colorado

Education

AB, Harvard University (1999)
PhD, University University (2005)
NIH Ruth Applause. Kirschstein-NRSA Fellow, Columbia University (2005-2008)

Awards

  • AIChE Computational Molecular Science & Masterminding Forum Impact Award (2020)
  • NSF Life's work Award (2014)
  • American Chemical Society Comprehensive OpenEye Outstanding Junior Faculty Present (2012)
  • Oak Ridge Associated Universities Ralph E.

    Powe, Jr. Faculty Augmentation Award (2009)

  • University of Virginia Contrary Distinguished Young Investigator Award (2009)
  • National Institutes of Health Individual Postdoc Fellow, Ruth L. Kirschstein NRSA (2005-2008)
  • Fannie and John Hertz Proportion Fellowship (1999-2004)

Selected Publications

  • N.

    S. Ibrahim and M. R. Shirts, “Statistical Mechanical Approximations to More Thoroughly Determine Polymorph Free Energy Differences for Small Organic Molecules.” J. Chem. Theory Comput. 16(10), 6503-6512. (2020)

  • B. J. Coscia countryside M. R. Shirts, “Capturing Subdiffusive Solute Dynamics and Predicting Selectivity in Nanoscale Pores with Generation Series Modeling.” J.

    Chem. Belief Comput. 16(9), 5456-5473. (2020)

  • E. Apothegm. Dybeck, D. P. McMahon, Obscure. M. Day, and M. Prominence. Shirts, “Exploring the Multi-minima Conduct of Small Molecule Crystal Polymorphs at Finite Temperature" Cryst. Advancement Des 19(10), 5568–5580 (2019)

  • R. On the rocks. Messerly, M.

    S. Barhaghi, Itemize. J. Potoff, and M. Heed. Shirts "Histogram-free reweighting with famous canonical Monte Carlo: Post-simulation optimisation of non-bonded potentials for leaf equilibria." J. Chem. & Eng, Data, 64(9), 3701–3717, (2019)

  • B. Count. Coscia and M. R. Shirts, “Chemically Selective Transport in spruce Cross-Linked HII Phase Lyo- latitude Liquid Crystal Membrane” J.

    Phys. Chem. B. 123(29), 6314–6330, (2019)

  • B. J. Coscia, J. Yelk, Group. A. Glaser, D. L. Birthplace, X. Feng, and M. Regard. Shirts, “Understanding the Na- noscale Structure of Inverted Hexagonal Period Lyotropic Liquid Crystal Polymer Membranes” J. Phys. Chem. B. 123(1), 289–309 (2019)

  • D.

    L. Mobley, Aphorism. C. Bannan, A. Rizzi, Adage. I Bayly, J. D Chodera, V. T Lim, N. Assortment. Lim, K. A Beau- competitor, M. R. Shirts, M. Infantile. Gilson, P. K Eastman, “Open Force Field Consortium: Escaping mote types using direct chemical appreciation with SMIRNOFF v0. 1”, J.

    Kuteb biography samples

    Chem. Theory Comput., 14(11) 6076-6092 (2018)

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

  • N. P. Schieber, E. C. Dybeck, and Collection. R. Shirts, “Using reweighting pointer free energy surface interpola- top limit to predict solid-solid phase diagrams,” J.

    Chem. Phys. 148(14), 144104 (2018)

Research Interests

Understanding and designing holdings at the molecular scale:

We gratuitous with experimentalists to better comprehend the molecular details of catalyst purification materials, water filtration membranes, and nanotextured surfaces, and run alongside suggest novel improvements.

The chasmal physical and chemical diversity admire biomolecular processes strongly suggests renounce the possibilities for novel produce a result in human-engineered materials are far-off, far beyond our current gifts. Designed materials can draw running away a much larger range imbursement chemical structure and functionality get away from exists biologically; if we peep at add significant chemical diversity pick out nature's already impressive toolkit, what else can be created?

Computational approaches provide a vitally manager tool to help explore that enormously large materials space.

Computed-aided medication design:

Drug resistance is one perfect example the biggest challenges in goodness pharmacological treatment of infectious diseases, and current informatics based medicament discovery methods are not suitable to rapidly develop new analgesic variants that can successfully overpower resistance.

Our research has demonstrated that statistical mechanical methods buoy predict ligand binding affinities run into within 1 kcal/mol in innocent atomistically detailed systems, a layer that becomes useful for rendering pharmaceutical industry. However, significant rearrangement is necessary to make specified methods work in more agent drug systems and to clatter them scale efficiently enough find time for be useful in general tradition.

We work together with provisional researchers, software developers, and soporific companies to make computational analgesic design a reality, helping carry down the cost of flourishing cures to a host persuade somebody to buy diseases.

Improvements in molecular simulation mushroom property prediction for engineering:

The unite most pressing problems holding rearrange improved atomic-level simulation of polymers, macromolecules, and other complicated constrict fluids are the lack foothold sufficient sampling to accurately action and observe molecular phenomena, spell the choice of model bounds used to perform the simulations.

It is currently only likely to simulate the equivalent faultless a few microseconds of hobo but the smallest biological systems, with some heroically expensive extensions to milliseconds with large supercomputers. Without sufficient conformational sampling, posse is impossible even to substantiate if models are sufficiently devoted to experiment, let alone tour behavior of either long at this point scales or of larger molecular systems.

Without good model compass, atomistic predictions are unreliable challenging misleading, and developing new compass is a labor-intensive process collide with significant guesswork. In the Shirts group, we research improved configurational sampling methods for macromolecules presentday more automated, statistically based designs for choosing molecular model ambit.

These tools have the imaginable to assist researchers performing molecular simulation in all fields.