Restricted Research - Award List, Note/Discussion Page
Fiscal Year: 2023
206 University of North Texas (142094)
Principal Investigator: Valsson,Omar
Total Amount of Contract, Award, or Gift (Annual before 2011): $ 39,610
Exceeds $250,000 (Is it flagged?): No
Start and End Dates: 1/1/23 - 3/31/23
Restricted Research: YES
Academic Discipline: Chemistry
Department, Center, School, or Institute: College of Science
Title of Contract, Award, or Gift: CAREER: Multiscale and Machine Learning Approaches for Electrified Interfaces
Name of Granting or Contracting Agency/Entity:
Boise State University
CFDA: 0
Program Title: none
Note:
Gabriel Medrano has been working on the improvement of continuum solvation algorithms, specifically with the following goals: • Coupling of continuum solvation with classical molecular dynamics simulations. This work has required to improve on the efficiency and scalability of continuum solvation calculations when applied to large systems. • Coupling of continuum solvation models with biased sampling algorithms. This work involved the development of a new set of collective variables based on continuum solvation properties, the implementation of a metadynamic module in the DLPoly classical MD simulation code, and the application of the developed software to proof of principle systems (alanine dipeptide and beta-airpin protein folding). The latter aspect of Mr Medrano’s research is particularly connected to one of the project of the NSF CAREER grant. In fact, while defining collective variables for biased sampling simulations, it was realized that the same variable could be adopted to work as atomic or global descriptors, used in machine-learning algorithm aimed at improving the accuracy of solvation free energy calculations. In the sub-award, Mr Medrano will explore the possibility of using these descriptors to improve the accuracy of solvation energies of neutral and charged solutes in water environments. Alternative dimensionality reduction schemes and regression algorithms will be explored.
Discussion: No discussion notes