Deep Neural Network Model to Predict the Electrostatic Parameters in the Polarizable Classical Drude Oscillator Force Field
Author:
Affiliation:
1. School of Pharmacy, University of Maryland, Baltimore, 20 Penn Street, HSFII, Baltimore, Maryland 21201, United States
Funder
National Institute of General Medical Sciences
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c01166
Reference63 articles.
1. Development of CHARMM Polarizable Force Field for Nucleic Acid Bases Based on the Classical Drude Oscillator Model
2. Assessment of standard force field models against high-qualityab initiopotential curves for prototypes of π-π, CH/π, and SH/π interactions
3. Dynamical Fluctuating Charge Force Fields: The Aqueous Solvation of Amides
4. Dynamical fluctuating charge force fields: Application to liquid water
Cited by 16 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
1. Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach;Journal of Chemical Theory and Computation;2024-06-14
2. EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment;The Journal of Physical Chemistry A;2024-05-08
3. FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation;The Journal of Physical Chemistry B;2024-05-01
4. Machine Learning-Guided Adaptive Parametrization for Coupling Terms in a Mixed United-Atom/Coarse-Grained Model for Diphenylalanine Self-Assembly in Aqueous Ionic Liquids;Journal of Chemical Theory and Computation;2023-09-19
5. Assessment of an Electrostatic Energy-Based Charge Model for Modeling the Electrostatic Interactions in Water Solvent;Journal of Chemical Theory and Computation;2023-09-01
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3