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Characterizing hydration sites in protein-ligand complexes towards the design of novel ligands.

Abstract：

:Water is an essential part of protein binding sites and mediates interactions to ligands. Its displacement by ligand parts affects the free binding energy of resulting protein-ligand complexes. Therefore the characterization of solvation properties is important for design. Of particular interest is the propensity of localized water to be favorably displaced by a ligand. This review discusses two popular computational approaches addressing these questions, namely WaterMap based on statistical mechanics analysis of MD simulations and 3D RISM based on integral equation theory of liquids. The theoretical background and recent applications in structure-based design will be presented.

journal_name

Bioorg Med Chem Lett

journal_title

Bioorganic & medicinal chemistry letters

authors

Matter H,Güssregen S

doi

10.1016/j.bmcl.2018.05.061

subject

Has Abstract

pub_date

2018-08-01 00:00:00

pages

2343-2352

issue

14

eissn

0960-894X

issn

1464-3405

pii

S0960-894X(18)30474-8

journal_volume

28

pub_type

杂志文章,评审

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