"Hybrid Potential Methods for the Simulation of Condensed Phase Reaction Processes"

Dear All,

Mathematical Soft Matter Unit (Fried Unit) would like to invite you to a Seminar by Dr. Martin J. Field from Institut de Biologie Structurale, Grenoble, France.

Date: Monday, March 28th, 2016
Time: 14:00-15:00
Venue: C016, LevelC, Lab 1

Speaker:
Dr. Martin J. Field
DYNAMO/DYNAMOP, Institut de Biologie Structurale, Grenoble, France

Abstract:
 Hybrid quantum mechanical/molecular mechanical potentials are powerful tools for the simulation of reactions and other processes in condensed phase systems. This presentation will concentrate on the types of hybrid potentials that are used in the author's group, detail their implementation in the molecular simulation package, pDynamo, and highlight recent methodological developments aimed at increasing their efficiency and precision. A number of pertinent case studies will be described that illustrate the use of the presented methods.

Keywords:
Enzyme catalysis, hybrid quantum mechanical/molecular mechanical potentials, molecular simulation, condensed phase reaction processes.