PREC Track 1: Cal State LA - MolSSI PREC Pathway to Diversity Program

PREC 轨道 1：加州州立大学洛杉矶分校 - MolSSI PREC 多元化途径计划

基本信息

批准号：
2216858
负责人：
Olaseni Sode
金额：
$ 88.65万
依托单位：
California State L A University Auxiliary Services Inc.
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2022
资助国家：
美国
起止时间：
2022-08-01 至 2025-07-31
项目状态：
未结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2216858&HistoricalAwards=false
关键词：
PREC Track Cal State LA

项目摘要

This award is funded in whole or in part under the American Rescue Plan Act of 2021 (Public Law 117-2). The Cal State LA-MolSSI PREC (Partnership for Research and Education in Chemistry) Pathway to Diversity Program is a collaboration between California State University, Los Angeles, a comprehensive public university and Hispanic Serving Institution, and the Molecular Software Sciences Institute (MolSSI) at Virginia Tech to incorporate machine learning (ML) techniques in molecular simulation research and develop innovative pedagogical materials to train early-stage undergraduate students in computational science. Cal State LA undergraduate and master’s students will participate year-round in mentored research and attend an annual workshop at MolSSI. Community college students will take part in mentored summer research experiences at Cal State LA alongside these students. Additionally, early-stage undergraduate students from local community colleges and Cal State LA will participate in an annual computational workshop taught by instructors from Cal State LA and MolSSI that emphasizes scientific programming and a variety of molecular simulation and ML techniques, as well as professional development activities. Overall, this PREC aims to make a significant contribution to the recruitment and training of the next generation of molecular simulation scientists who will require a deep understanding of both physical and chemical principles and computational techniques.Machine learning (ML) methods have transformed the fields of chemistry and molecular sciences in recent years, and will continue to do so in the future. The Cal State LA-MolSSI PREC (Partnership for Research and Education in Chemistry) will be organized around three thematic research thrusts that each use ML and physics-based simulation methods to create new computational models applicable to a range of chemical and biochemical phenomena. Thrust 1 will focus on developing ML approaches for computing the relative entropies and thermodynamic stabilities of molecular crystal polymorphs. Thrust 2 will aim to develop a hybrid physics-based and ML approach for predicting the relative binding free energies of small protein-ligand complexes. Thrust 3 will use ML to parametrize small molecule force fields that include a direct polarization electrostatic model and other advanced nonbonded potentials. The results of this research will help answer pressing questions in chemistry, biophysics, materials science, and pharmacology.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

Cal State La-Molsssi Prec（公共法117-2）。）在弗吉尼亚理工学院（Virginia Tech）纳入机器学习（ML）技术模拟研究，并开发创新的教学法，以训练地下阶段的Cal State La Underground，Master's将参加Molssi的年度训练大学生将与这些学生一起在Cal State La中度过夏季的研究经验。多样性的卵形模拟和ML技术的开发活动总体而言，这一旨在使下一代分子学家的招募重要近年来，化学和分子科学的领域，将继续进行诱导化学），将组织三个推力，每种推力都使用ML和基于物理的仿真方法来创建适用于一系列化学的新计算模型生化现象1以计算基于分子晶体的相对熵和热力学的稳定性。有效的问题。该奖项在化学，生物物理学，材料科学和药理学方面都反映了NSF的任务，并使用Toundation的知识分子和更广泛的影响审查了标准。