Hybrid ab Initio QM/MM Simulation of N-Methylacetamide in Aqueous Solution
Author:
Affiliation:
1. Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp970041q
Reference80 articles.
1. Dynamics of Proteins and Nucleic Acids
2. Cooperative effects in simulated water
3. Molecular polarizabilities calculated with a modified dipole interaction
4. Simulation of Liquid Amides Using a Polarizable Intermolecular Potential Function
5. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
Cited by 117 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. Toward Data-Driven Many-Body Simulations of Biomolecules in Solution: N-Methyl Acetamide as a Proxy for the Protein Backbone;Journal of Chemical Theory and Computation;2023-06-29
2. Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches;Journal of Computer-Aided Molecular Design;2022-04
3. Intermolecular interactions of the extended recognition site of VIM ‐2 metallo‐β‐lactamase with 1,2,4‐triazole‐3‐thione inhibitors. Validations of a polarizable molecular mechanics potential by ab initio QC;Journal of Computational Chemistry;2020-11-10
4. Probing the vibrational dynamics of amide bands of N-methylformamide, N, N-dimethylacetamide, and N-methylacetamide in water;Computational and Theoretical Chemistry;2020-11
5. Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water–octanol partition coefficients in the SAMPL6 challenge;Journal of Computer-Aided Molecular Design;2020-02-14
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