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Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations
To compare ordered water positions from experiment with those from molecular dynamics (MD) simulations, a number of MD models of water structure in crystalline endoglucanase were calculated. The starting MD model was derived from a joint X-ray and neutron diffraction crystal structure, enabling the...
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| Publicado no: | J Am Chem Soc |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6438627/ https://ncbi.nlm.nih.gov/pubmed/30834751 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jacs.8b13613 |
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