Article ID Journal Published Year Pages File Type
5374084 Chemical Physics 2013 5 Pages PDF
Abstract
► Influence of implicit water models on structure prediction of peptides is tested. ► It is shown that those implicit water models improved agreement with experiment. ► Accurate crystallographic data allowed conclusive prediction-experiment comparison. ► RMSD from experiment improved by 13% compared with computations neglecting water. ► GBSA is shown to be consistently the best implicit water model.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
On the crystallographic accuracy of structure prediction by implicit water models: Tests for cyclic peptides
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