Robust Free Energy Perturbation Protocols for Creating Molecules in Solution
نویسندگان
چکیده
منابع مشابه
Targeted free energy perturbation.
In this paper generalization of the free energy perturbation identity is derived, and a computational strategy based on this result is presented. A simple example illustrates the efficiency gains that can be achieved with this method.
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2019
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.9b00213