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Título: | Water-Mediated Conformations of the Alanine Dipeptide as Revealed by Distributed Umbrella Sampling Simulations, Quantum Mechanics Based Calculations, and Experimental Data |
Autor: | Cruz, Víctor L. CSIC ORCID; Ramos, Javier CSIC ORCID ; Martínez-Salazar, Javier CSIC ORCID | Palabras clave: | Umbrella sampling simulation | Fecha de publicación: | 6-abr-2011 | Editor: | American Chemical Society | Citación: | Journal of Physical Chemistry B 115 (16): 4880–4886 (2011) | Resumen: | An exhaustive umbrella sampling simulation of the alanine dipeptide in solution is reported. The presence of stable Y conformations in solution is assessed by both quantum calculations and experimental data from X-ray and NMR protein-solved structures available in the protein coil library. The agreement between experimental and simulation Ramachandran plots of the dipeptide in solution is excellent. A suitable explanation of the stabilization of the Y conformation mediated by water for the alanine dipeptide is discussed on the basis of Car−Parrinello MD calculations of the dipeptide in water. | Versión del editor: | http://dx.doi.org/10.1021/jp2022727 | URI: | http://hdl.handle.net/10261/35610 | DOI: | 10.1021/jp2022727 | ISSN: | 1520-6106 |
Aparece en las colecciones: | (CFMAC-IEM) Artículos |
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