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Predicting Reactive Cysteines With Implicit-Solvent Based Continuous Constant pH Molecular Dynamics in Amber
Cysteines existing in the deprotonated thiolate form or having a tendency to become deprotonated are important players in enzymatic and cellular redox functions and frequently exploited in covalent drug design; however, most computational studies assume cysteines as protonated. Thus, developing an e...
Enregistré dans:
| Publié dans: | J Chem Theory Comput |
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| Auteurs principaux: | , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2020
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7772776/ https://ncbi.nlm.nih.gov/pubmed/32330035 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00258 |
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