Data-Driven Collective Variables for Enhanced Sampling
نویسندگان
چکیده
منابع مشابه
Modeling and enhanced sampling of molecular systems with smooth and nonlinear data-driven collective variables.
Collective variables (CVs) are low-dimensional representations of the state of a complex system, which help us rationalize molecular conformations and sample free energy landscapes with molecular dynamics simulations. Given their importance, there is need for systematic methods that effectively identify CVs for complex systems. In recent years, nonlinear manifold learning has shown its ability ...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry Letters
سال: 2020
ISSN: 1948-7185,1948-7185
DOI: 10.1021/acs.jpclett.0c00535