Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes?-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes?

Published:2020-10-07 Issue:11 Volume:26 Page:
ISSN:1610-2940
Container-title:Journal of Molecular Modeling
language:en
Short-container-title:J Mol Model

Author:

da Silva Guilherme C. Q.,Silva Gabriel M.,Tavares Frederico W.,Fleming Felipe P.,Horta Bruno A. C.

Funder

Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Publisher

Springer Science and Business Media LLC

Subject

Computational Theory and Mathematics,Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Catalysis

Link

https://link.springer.com/content/pdf/10.1007/s00894-020-04548-5.pdf

Reference85 articles.

1. Bonomi M, Bussi G, Camilloni C, Tribello GA, Banáš P, Barducci A, Capelli R (2019) Promoting transparency and reproducibility in enhanced molecular simulations. Nat Methods 16(8):670–673. https://doi.org/10.1038/s41592-019-0506-8

2. Abascal JLF, Vega C (2005) A general purpose model for the condensed phases of water: TIP4p/2005. J Chem Phys 123(23):234,505. https://doi.org/10.1063/1.2121687

3. Abraham MJ, Murtola T, Schulz R, Páll S, Smith JC, Hess B, Lindah E (2015) Gromacs: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX 1-2:19–25. https://doi.org/10.1016/j.softx.2015.06.001

4. Abraham MJ, Murtola T, Schulz R, Páll S, Smith JC, Hess B, Lindah E (2015) Gromacs: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX 1-2:19–25. https://doi.org/10.1016/j.softx.2015.06.001

5. Alejandre J, Chapela GA, Bresme F, Hansen JP (2009) The short range anion-h interaction is the driving force for crystal formation of ions in water. J Chem Phys 130(17):174,505. https://doi.org/10.1063/1.3124184

Cited by 24 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. Effect of hydrogen constraints on predicting thermal conductivity of hydrocarbons in molecular dynamics simulation;Fluid Phase Equilibria;2024-09

2. Unveiling the hydrophilic nature of SDS surfactant through molecular simulations: Exploring the influence of charge distribution on interfacial properties in the vacuum/SDS/water system;Journal of Molecular Liquids;2024-05

3. Introducing a force-matched united atom force field to explore larger spatiotemporal domains in molecular dynamics simulations of bitumen;Materials & Design;2024-04

4. Customizing reformulated gasoline using biofuel-additives to replace aromatics;Journal of Molecular Liquids;2024-03

5. Extension of the MolMod Database to Transferable Force Fields;Journal of Chemical Information and Modeling;2023-11-10

同舟云学术

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