CHARMM-GUI Supports Hydrogen Mass Repartitioning and Different Protonation States of Phosphates in LPS

Hydrogen mass repartitioning (HMR) that permits time steps of all-atom molecular dynamics simulation up to 4 fs by increasing the mass of hydrogen atoms has been used in protein and phospholipid bilayers simulations to improve conformational sampling. Molecular simulation input generation via CHARMM...

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Pubblicato in:J Chem Inf Model
Autori principali: Gao, Ya, Lee, Jumin, Smith, Iain Peter Shand, Lee, Hwayoung, Kim, Seonghoon, Qi, Yifei, Klauda, Jeffery B., Widmalm, Göran, Khalid, Syma, Im, Wonpil
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2021
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Article
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC7902386/
https://ncbi.nlm.nih.gov/pubmed/33442985
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c01360
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