Investigating biological systems using first principles Car–Parrinello molecular dynamics simulations
Author:
Publisher
Elsevier BV
Subject
Molecular Biology,Structural Biology
Reference72 articles.
1. Unified approach for molecular-dynamics and density-functional theory;Car;Phys Rev Lett,1985
2. QUICKSTEP: fast and accurate density functional calculations using a mixed Gaussian and plane waves approach;VandeVondele;Comput Phys Commun,2005
3. Theoretical studies of enzymic reactions - dielectric, electrostatic and steric stabilization of carbonium-ion in reaction of lysozyme;Warshel;J Mol Biol,1976
4. A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations;Laio;J Chem Phys,2002
5. A hybrid method for solutes in complex solvents: density functional theory combined with empirical force fields;Eichinger;J Chem Phys,1999
Cited by 87 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. An overview about neural networks potentials in molecular dynamics simulation;International Journal of Quantum Chemistry;2024-05-21
2. Vibrational spectra of human tissues: Experimental data and density functional theory calculations comparison;Vibrational Spectroscopy;2023-01
3. Structure-based virtual screening;Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development;2023
4. Conformational analysis and water dynamics: a molecular dynamics study on the survival of a β-lactoglobulin peptide in the archaeological record;Chemical Physics;2022-09
5. Self-consistent determination of long-range electrostatics in neural network potentials;Nature Communications;2022-03-23
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