AcquaAlta: A directional approach to the solvation of ligand-protein complexes
Author: Gianluca Rossato
Water molecules mediating polar interactions in ligand–protein
complexes may substantially contribute to binding affinity and
specificity.
AcquaAlta aims to reproduce water molecules at the ligand–protein
binding interface based on the relative atomic position of
hydrogen-bond partners.
The approach is based on an extensive search in the Cambridge
Structural Database (CSD) to identify the geometrical criteria defining
interactions of water molecules with ligand and protein.
In addition, hydrogen-bond propensities were evaluated
with ab initio calculations.
Additional information on the approach and on the
validation/application procedure are provided in the background information and in the corresponding
publication.
Reference:
G. Rossato, B. Ernst, Vedani, A. Smiesko, M.
AcquaAlta: A directional approach to the solvation of ligand–protein complexes
J. Chem. Inf. Model. 2011, 51, 1867–1881
→ Direct link to the article (ACS website)
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