Fragment Pose Prediction Using Non-equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations
نویسندگان
چکیده
منابع مشابه
Monte Carlo simulations and molecular dynamics
Molecular Dynamics simulation is a technique to compute the equilibrium and transport properties of a classical many-body system. In this context, the word classical means that the nuclear motion of the constituent particles obeys the laws of classical mechanics. This is an excellent approximation for a wide range of materials. Only when we consider the translational or rotational motion of lig...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2020
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.9b01096