The restrained electrostatic potential (RESP) approach is a highly regarded and widely used
method of assigning partial charges to molecules for simulations. RESP uses a quantum …

The ability to predict the mechanisms and the associated rate constants of protein–ligand
unbinding is of great practical importance in drug design. In this work we demonstrate how a …

The accurate resolution of the binding mechanism of a ligand to its molecular target is
fundamental to develop a successful drug design campaign. Free-energy calculations …

A detailed description of the events ruling ligand/protein interaction and an accurate
estimation of the drug affinity to its target is of great help in speeding drug discovery …

Understanding the structural and energetic requisites of ligand binding toward its molecular
target is of paramount relevance in drug design. In recent years, atomistic free energy …

Ligand docking is a widely used tool for lead discovery and binding mode prediction based
drug discovery. The greatest challenges in docking occur when the receptor significantly …

The docking methods used in structure-based virtual database screening offer the ability to
quickly and cheaply estimate the affinity and binding mode of a ligand for the protein …

The process of ligand-protein unbinding is crucial in biophysics. Water is an essential part of
any biological system and yet, many aspects of its role remain elusive. Here, we simulate …