Computation and Modeling

Faculty Involved in This Research Area
Faculty Member Office Location Lab Location Email Description
Wayne Guida
  • CHE 205E
 N/A   N/A
Milton Johnston
  • SCA 408
N/A   N/A
David Rogers
  • IDRB 214
N/A  My group develops predictive models for new physics and chemistry that appear when moving up from the atomic to the nano and micro-scale. To support this goal, we are developing the thermodynamics of far-from equilibrium systems, building functional data structures for supercomputing and applying Bayesian inference to mine computational data.
Brian Space
  • IDRB 210
N/A  The Space Group is a theoretical chemistry group concerned primarily with computer simulation of condensed phase phenomena. Current focus is on the development of potential energy functions for environmentally relevant gases, which are used in simulations of sorption within metal–organic materials, or MOMs.
Arjan van der Vaart
  • IDRB 206A
  • IDRB 206   N/A
Lee Woodcock
  • IDRB 204A
  • IDRB 204  Prof. Woodcock's group is primarily focused on developing and employing computational methodology to solve interesting problems in the fields of biophysics, medicinical chemistry (i.e., computer-aided drug design), and environmental remediation. Currently, this is focused on two critical issues: (1) developing methods for accurately and efficienty computing free energies of biological systems (e.g., solvation properties, small molecule binding, enzymatically catalyzed reactions, etc.) and (2) developing and applying computational methodology to characterize and engineer enzymatic systems to biologically recycle plastic waste. These efforts are critical to solving one of the planets biggest environmental problems with a PETase: An Enzyme that Degrades Plastics receiving word-wide attention. For exampe, this work was PETase: Daily Show 2018 Earth Day Special.