The nuclear surface as a collective variable
نویسندگان
چکیده
منابع مشابه
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Many enhanced sampling methods rely on the identification of appropriate collective variables. For proteins, even small ones, finding appropriate descriptors has proven challenging. Here we suggest that the NMR S2 order parameter can be used to this effect. We trace the validity of this statement to the suggested relation between S2 and conformational entropy. Using the S2 order parameter and a...
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15 صفحه اولA Collective Variable for the Rapid Exploration of Protein Druggability.
An efficient molecular simulation methodology has been developed for the evaluation of the druggability (ligandability) of a protein. Previously proposed techniques were designed to assess the druggability of crystallographic structures and cannot be tightly coupled to molecular dynamics (MD) simulations. By contrast, the present approach, JEDI (Just Exploring Druggability at protein Interfaces...
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ژورنال
عنوان ژورنال: Zeitschrift f�r Physik A Atoms and Nuclei
سال: 1984
ISSN: 0340-2193,1434-601X
DOI: 10.1007/bf01415634