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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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| Publicado no: | J Chem Inf Model |
|---|---|
| Main Authors: | , , , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2021
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| Assuntos: | |
| Acesso em linha: | 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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