Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4
نویسندگان
چکیده
منابع مشابه
Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4
The correct representation of solute-water interactions is essential for the accurate simulation of most biological phenomena. Several highly accurate quantum methods are available to deal with solvation by using both implicit and explicit solvents. So far, however, most evaluations of those methods were based on a single conformation, which neglects solute entropy. Here, we present the first t...
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ژورنال
عنوان ژورنال: Journal of Computer-Aided Molecular Design
سال: 2014
ISSN: 0920-654X,1573-4951
DOI: 10.1007/s10822-014-9708-4