{"title":"Predicting optimal chain lengths in atomistic simulations of solvated polymers","authors":"Feranmi V. Olowookere, C. Heath Turner","doi":"10.1080/08927022.2024.2341964","DOIUrl":null,"url":null,"abstract":"Currently, clear guidance is not available for determining the minimum practical chain lengths needed for achieving reasonable convergence when performing atomistic simulations of common synthetic ...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":"35 1","pages":""},"PeriodicalIF":1.9000,"publicationDate":"2024-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Molecular Simulation","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1080/08927022.2024.2341964","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Currently, clear guidance is not available for determining the minimum practical chain lengths needed for achieving reasonable convergence when performing atomistic simulations of common synthetic ...
IF 2.7 4区 医学Human ImmunologyPub Date : 2017-10-01DOI: 10.1016/j.humimm.2017.07.013
Caroline Xavier-Carvalho , Renata Duarte da Silva Cezar , Naishe Matos Freire , Carla Maria Mola de Vasconcelos , Victor Edgar Fiestas Solorzano , Thiago Gomes de Toledo-Pinto , Luciana Gomes Fialho , Rodrigo Feliciano do Carmo , Luydson Richardson Silva Vasconcelos , Marli Tenório Cordeiro , Paulo Baptista , Elzinandes leal de Azeredo , Rivaldo Venâncio da Cunha , Luiz José de Souza , Antonio Guilherme Pacheco , Claire Fernandes Kubelka , Patrícia Muniz Mendes Freire de Moura , Milton Ozorio Moraes
期刊介绍：
Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation.
Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics.
The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged.
Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.
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