We present an extension of the alchemical transfer method (ATM) for the estimation of
relative binding free energies of molecular complexes applicable to conventional, as well as …

Computational simulation of biomolecules can provide important insights into protein
design, protein-ligand binding interactions, and ab initio biomolecular folding, among other …

Force Field X (FFX) is an open-source software package for atomic resolution modeling of
genetic variants and organic crystals that leverages advanced potential energy functions …

The computational modeling of peptide inhibitors to target protein-protein binding interfaces
is growing in interest as these are often too large, too shallow, and too feature-less for …

We present a parametrized analytic statistical model of the thermodynamics of alchemical
molecular binding within the solvent potential of mean force formalism. The model describes …

The hybrid method of the Electron-Conformational Genetic Algorithm (EC-GA) was used to
determine the pharmacophore groups and to estimate anticancer activity in isatin derivatives …

This chapter discusses the theory and application of physics-based free energy methods to
estimate protein-peptide binding free energies. It presents a statistical mechanics …

To understand the structure–activity correlation of a group of tetrahydrodibenzazocines as
inhibitors of 17 β‐hydroxysteroid dehydrogenase type 3, we have performed a combined …

A novel grid‐based method is presented, which in conjunction with a smooth Gaussian‐
based model of atoms, is used to compute molecular volume (MV) and surface area (MSA) …

Computational protein design, ab initio protein/RNA folding, and protein-ligand screening
can be too computationally demanding for explicit treatment of solvent. For these …