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Generalized Born Based Continuous Constant pH Molecular Dynamics in Amber: Implementation, Benchmarking, and Analysis
Solution pH plays an important role in structure and dynamics of biomolecular systems; however, pH effects cannot be accurately accounted for in conventional molecular dynamics simulations based on fixed protonation states. Continuous constant pH molecular dynamics (CpHMD) based on the λ-dynamics fr...
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| Published in: | J Chem Inf Model |
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| Main Authors: | , , |
| Format: | Artigo |
| Language: | Inglês |
| Published: |
2018
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6516748/ https://ncbi.nlm.nih.gov/pubmed/29949356 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.8b00227 |
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