Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules
Author:
Affiliation:
1. Engineering Laboratory, University of Cambridge, Trumpington Street, Cambridge CB2 1PZ, U.K.
2. Optibrium Limited, Cambridge Innovation Park, Denny End Road, Cambridge CB25 9GL, U.K.
Funder
Engineering and Physical Sciences Research Council
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00710
Reference85 articles.
1. Molecular Modeling of Proteins
2. Protein Simulation and Drug Design
3. Development and testing of a general amber force field
4. Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview
Cited by 8 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. Predicting bond dissociation energies of cyclic hypervalent halogen reagents using DFT calculations and graph attention network model;Beilstein Journal of Organic Chemistry;2024-06-28
2. Unleashing the power of artificial intelligence in phonon thermal transport: Current challenges and prospects;Journal of Applied Physics;2024-05-02
3. Precise Regulation on the Bond Dissociation Energy of Exocyclic C–N Bonds in Various N-Heterocycle Electron Donors via Machine Learning;The Journal of Physical Chemistry Letters;2024-04-16
4. Exploring Chemical Reaction Space with Machine Learning Models: Representation and Feature Perspective;Journal of Chemical Information and Modeling;2024-03-15
5. From Organic Fragments to Photoswitchable Catalysts: The OFF–ON Structural Repository for Transferable Kernel-Based Potentials;Journal of Chemical Information and Modeling;2024-02-06
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