WATCLUST: a tool for improving the design of drugs based on protein-water interactions: Fig. 1.

Using crystallographic water properties for the analysis and prediction of lectin-carbohydrate complex structures

(2014) C. Modenutti et al.   GLYCOBIOLOGY

Thermodynamics of Water in an Enzyme Active Site: Grid-Based Hydration Analysis of Coagulation Factor Xa

(2014) Crystal N. Nguyen et al.   Journal of Chemical Theory and Computation

WATsite: Hydration site prediction program with PyMOL interface

(2014) Bingjie Hu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ligand Uptake Modulation by Internal Water Molecules and Hydrophobic Cavities in Hemoglobins

(2014) Juan P. Bustamante et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydration Properties of Ligands and Drugs in Protein Binding Sites: Tightly-Bound, Bridging Water Molecules and Their Effects and Consequences on Molecular Design Strategies

(2013) Alfonso T. García-Sosa   Journal of Chemical Information and Modeling

Assessing the Accuracy of Inhomogeneous Fluid Solvation Theory in Predicting Hydration Free Energies of Simple Solutes

(2013) David J. Huggins et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvent structure improves docking prediction in lectin–carbohydrate complexes

(2012) Diego F Gauto et al.   GLYCOBIOLOGY

A Force Field with Discrete Displaceable Waters and Desolvation Entropy for Hydrated Ligand Docking

(2011) Stefano Forli et al.   JOURNAL OF MEDICINAL CHEMISTRY

The Role of Water Molecules in Computational Drug Design

(2010) Stephanie de Beer et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Free Energy Calculations of Mutations Involving a Tightly Bound Water Molecule and Ligand Substitutions in a Ligand-Protein Complex

(2010) Alfonso T. García-Sosa et al.   Molecular Informatics

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Carbohydrate-Binding Proteins: Dissecting Ligand Structures through Solvent Environment Occupancy

(2009) Diego F. Gauto et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding

(2008) Robert Abel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY