CAMELOT: A machine learning approach for coarse-grained simulations of aggregation of block-copolymeric protein sequences
نویسندگان
چکیده
منابع مشابه
Coarse-grained models for protein aggregation.
The aggregation of soluble proteins into fibrillar species is a complex process that spans many lengths and time scales, and that involves the formation of numerous on-pathway and off-pathway intermediate species. Despite this complexity, several elements underlying the aggregation process appear to be universal. The kinetics typically follows a nucleation-growth process, and proteins with very...
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A limiting factor in biological science is the time-scale gap between experimental and computational trajectories. At this point, all-atom explicit solvent molecular dynamics (MD) are clearly too expensive to explore long-range protein motions and extract accurate thermodynamics of proteins in isolated or multimeric forms. To reach the appropriate time scale, we must then resort to coarse grain...
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Many biological cellular processes occur at the micro- or millisecond time scale. With traditional all-atom molecular modeling techniques it is difficult to investigate the dynamics of long time scales or large systems, such as protein aggregation or activation. Coarse graining (CG) can be used to reduce the number of degrees of freedom in such a system, and reduce the computational complexity....
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2015
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4935066