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Computationally Efficient Multiscale Reactive Molecular Dynamics to Describe Amino Acid Deprotonation in Proteins
[Image: see text] An important challenge in the simulation of biomolecular systems is a quantitative description of the protonation and deprotonation process of amino acid residues. Despite the seeming simplicity of adding or removing a positively charged hydrogen nucleus, simulating the actual prot...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2016
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4750100/ https://ncbi.nlm.nih.gov/pubmed/26734942 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b01109 |
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