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Hybrid Quantum Mechanics Molecular Mechanics Simulations of Biological Systems


EMSL Project ID
49180

Abstract

Biological processes are comprised of complex interconnected chains of chemical reactions. These reactions occur in the presence of extended macromolecular structures that regulate local electronic structure transformations and propagate their effects to the macroscopic scale. Fundamental understanding of this process, which controls how molecular scale information is manifested in the observable phenomena, is of great scientific and practical importance. The main objective of our proposal is to investigate this problem through development and application of advanced computational, in-silico modeling approaches.

Project Details

Start Date
2015-11-23
End Date
2016-09-30
Status
Closed

Team

Principal Investigator

Marat Valiev
Institution
Environmental Molecular Sciences Laboratory

Team Members

Teerapong Pirojsirikul
Institution
University of California, San Diego