Water Makes the Difference: Rearrangement of Water Solvation Layer Triggers Non-additivity of Functional Group Contributions in Protein-Ligand Binding

fconv: format conversion, manipulation and feature computation of molecular data

(2011) G. Neudert et al.   BIOINFORMATICS

The Methylation Effect in Medicinal Chemistry

(2011) Eliezer J. Barreiro et al.   CHEMICAL REVIEWS

DSX: A Knowledge-Based Scoring Function for the Assessment of Protein–Ligand Complexes

(2011) Gerd Neudert et al.   Journal of Chemical Information and Modeling

Accessing protein conformational ensembles using room-temperature X-ray crystallography

(2011) J. S. Fraser et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ligand binding to protein-binding pockets with wet and dry regions

(2011) L. Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

PHENIX: a comprehensive Python-based system for macromolecular structure solution

(2010) Paul D. Adams et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: Binding of phosphonamidate to the S1'-pocket of thermolysin

(2010) L. Englert et al.   BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS

Enhancement of Hydrophobic Interactions and Hydrogen Bond Strength by Cooperativity: Synthesis, Modeling, and Molecular Dynamics Simulations of a Congeneric Series of Thrombin Inhibitors

(2010) Laveena Muley et al.   JOURNAL OF MEDICINAL CHEMISTRY

Non-additivity of Functional Group Contributions in Protein–Ligand Binding: A Comprehensive Study by Crystallography and Isothermal Titration Calorimetry

(2010) Bernhard Baum et al.   JOURNAL OF MOLECULAR BIOLOGY

MolProbity: all-atom structure validation for macromolecular crystallography

(2009) Vincent B. Chen et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

More than a Simple Lipophilic Contact: A Detailed Thermodynamic Analysis of Nonbasic Residues in the S1 Pocket of Thrombin

(2009) Bernhard Baum et al.   JOURNAL OF MOLECULAR BIOLOGY

Water polygons in high-resolution protein crystal structures

(2009) Jonas Lee et al.   PROTEIN SCIENCE

The Use of Chemical Double-Mutant Cycles in Biomolecular Recognition Studies: Application to HCV NS3 Protease Inhibitors

(2008) Stephen H. Kawai et al.   ChemMedChem