Restricted Research - Award List, Note/Discussion Page

Fiscal Year: 2021

127  University of North Texas  (84423)

Principal Investigator: Cisneros,Gerardo Andres

Total Amount of Contract, Award, or Gift (Annual before 2011): $ 48,526

Exceeds $250,000 (Is it flagged?): No

Start and End Dates: - 12/31/21

Restricted Research: YES

Academic Discipline: Chemistry

Department, Center, School, or Institute: College of Science

Title of Contract, Award, or Gift: Improving LICHEM: Implementing Full Polarization and Inclusion of AMOEBA+

Name of Granting or Contracting Agency/Entity: Virginia Polytechnic Institute and State University
CFDA Link: NSF
47.070

Program Title: N/A
CFDA Linked: Computer and Information Science and Engineering

Note:

Layered Interacting Chemical Models (LICHEM) is a software package developed by the Cisneros group that is designed to bridge the gap between QM and MM programs to enable QM/MM calculations with advanced polarizable force fields. The use of polarization in QM/MM simulations via LICHEM has been shown to be important for the accurate modeling of reactions. Currently, only ~80% of the polarization is being captured. This work aims to implement full polarization in LICHEM and allow for use with any polarizable force fields. In addition, a new version of the AMOEBA forcefield, AMOEBA+, will be incorporated. Upon completion, LICHEM will be used to investigate the effects of remote mutations in multi-protein complexes via QM/MM calculations.

Discussion: No discussion notes

 

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