Mapping the energetics of water-protein and water-ligand interactions with the "natural" HINT forcefield: predictive tools for characterizing the roles of water in biomolecules.

By Alessio Amadasi, F. Spyrakis, P. Cozzini, D. Abraham, G. Kellogg, A. Mozzarelli. 2006

84 citations recorded by the source corpus.

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

Molecular Docking and Structure-Based Drug Design Strategies (2015, methodology): “One of these methods combines the HINT free energy scoring function [112] and the Rank algorithm, which is a routine that estimates the number and quality of potential hydrogen bonds for a given water molecule [113].”
Rapid and Accurate Prediction and Scoring of Water Molecules in Protein Binding Sites (2012, unknown): “Amadasi and coworkers have combined the HINT forcefield [63] with the Rank score [64] to classify water molecules into 2 broad categories; conserved/functionally displaced and sterically displaced/missing [65,66].”
Calculation of molecular lipophilicity: state of the art and comparison of methods on more than 96000 compounds (2009, methodology): “HINT has been successfully used to calculate and view hydrophobic fields, estimate pKa values of protein residues, and calculate free energy of binding between protein subunits and between substrates and enzymes.(119,122)”
Protein-ligand docking in the new millennium--a retrospective of 10 years in the field. (2013, methodology): “Fast methods like WaterScore [108], HINT [109], or Consolv [110] can be used to differentiate between water molecules that should be included in the docking process and those that should be replaced to make room for the ligand, helping to prepare initial structures for docking.”