Molecular dynamics simulations of macromolecular crystals
نویسندگان
چکیده
منابع مشابه
Molecular dynamics simulations of large macromolecular complexes.
Connecting dynamics to structural data from diverse experimental sources, molecular dynamics simulations permit the exploration of biological phenomena in unparalleled detail. Advances in simulations are moving the atomic resolution descriptions of biological systems into the million-to-billion atom regime, in which numerous cell functions reside. In this opinion, we review the progress, driven...
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Polymers with both soluble and insoluble blocks typically self-assemble into micelles, which are aggregates of a finite number of polymers where the soluble blocks shield the insoluble ones from contact with the solvent. Upon increasing concentration, these micelles often form gels that exhibit crystalline order in many systems. In this paper, we present a study of both the dynamics and the equ...
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The use of molecular dynamics simulations to study the internal motions and structural flexibility of proteins and nucleic acids has received a great deal of attention in recent years. The attraction of the method is, in part, its potential for studying detailed properties of biological macromolecules that are only indirectly accessible to experiment. Equally important is the use of the method ...
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ژورنال
عنوان ژورنال: Wiley Interdisciplinary Reviews: Computational Molecular Science
سال: 2018
ISSN: 1759-0876,1759-0884
DOI: 10.1002/wcms.1402