Open AccessOptimal water networks in protein cavities with GAsol and 3D-RISM
Author(s) -
Lucia Fusani,
Ian D. Wall,
David Scott Palmer,
Álvaro Cortés-Cabrera
Publication year - 2018
Publication title -
bioinformatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.599
H-Index - 390
eISSN - 1367-4811
pISSN - 1367-4803
DOI - 10.1093/bioinformatics/bty024
Subject(s) - computer science , artificial intelligence , computational biology , biology
Water molecules in protein binding sites play essential roles in biological processes. The popular 3D-RISM prediction method can calculate the solvent density distribution within minutes, but is difficult to convert it into explicit water molecules.
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