Towards Dynamic Pharmacophore Models by Coarse Grain Molecular Dynamics
نویسندگان
چکیده
منابع مشابه
Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics.
Multiscale computer simulation algorithms are required to describe complex molecular systems with events occurring over a range of time and length scales. True multiscale simulations must solve the interface, or hand-shaking, problem of coupling together different levels of description in different spatial regions of the system. If the spatial regions of different resolution move over time, or ...
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ژورنال
عنوان ژورنال: Biophysical Journal
سال: 2017
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2016.11.2403