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ABSTRACT:
SUBMITTER: Yadav AK
PROVIDER: S-EPMC7958497 | biostudies-literature | 2021 Feb
REPOSITORIES: biostudies-literature
Yadav Ajeet Kumar AK Bandyopadhyay Pradipta P Urbic Tomaz T Dill Ken A KA
The journal of physical chemistry. B 20210204 7
A goal in computational chemistry is computing hydration free energies of nonpolar and charged solutes accurately, but with much greater computational speeds than in today's explicit-water simulations. Here, we take one step in that direction: a simple model of solvating waters that is analytical and thus essentially instantaneous to compute. Each water molecule is a 2-dimensional dipolar hydrogen-bonding disk that interacts around small circular solutes with different nonpolar and charge intera ...[more]