Molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) and molecular
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …

Introduction: The molecular mechanics energies combined with the Poisson–Boltzmann or
generalized Born and surface area continuum solvation (MM/PBSA and MM/GBSA) methods …

It would often be useful in computer simulations to use an implicit description of solvation
effects, instead of explicitly representing the individual solvent molecules. Continuum …

Quantitative prediction of physical properties of liquids is important for many applications.
Computational methods based on either explicit or implicit solvent models can be used to …

Free-energy calculations in the framework of classical molecular dynamics simulations are
nowadays used in a wide range of research areas including solvation thermodynamics …

One of the largest challenges of computational chemistry is calculation of accurate free
energies for the binding of a small molecule to a biological macromolecule, which has …

The past decade has witnessed a paradigm shift in preclinical drug discovery with structure-
based drug design (SBDD) making a comeback while high-throughput screening (HTS) …

We have performed a systematic study of the entropy term in the MM/GBSA (molecular
mechanics combined with generalized Born and surface-area solvation) approach to …

The accurate prediction of the binding affinities of ligands to proteins is a major goal in drug
discovery and personalized medicine. The time taken to make such predictions is of similar …

In this paper, enthalpy–entropy compensation (EEC) during the association of two
molecules is studied by minimising model systems with molecular mechanics (MM) or …