The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …

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

Abstract The ClusPro server (https://cluspro. org) is a widely used tool for protein–protein
docking. The server provides a simple home page for basic use, requiring only two files in …

Molecular mechanics Poisson–Boltzmann surface area (MM-PBSA), a method to estimate
interaction free energies, has been increasingly used in the study of biomolecular …

The n-octanol/water partition coefficient (log P o/w) is a key physicochemical parameter for
drug discovery, design, and development. Here, we present a physics-based approach that …

Detailed knowledge of how molecules recognize interaction partners and of the
conformational preferences of biomacromolecules is pivotal for understanding biochemical …

Implicit methods for modeling protein electrostatics require dielectric properties of the system
to be known, in particular, the value of the dielectric constant of protein. While numerous …

A major revival in the use of classical electrostatics as an approach to the study of charged
and polar molecules in aqueous solution has been made possible through the development …

Empirical force field‐based studies of biological macromolecules are becoming a common
tool for investigating their structure–activity relationships at an atomic level of detail. Such …

The docking field has come of age. The time is ripe to present the principles of docking,
reviewing the current state of the field. Two reasons are largely responsible for the maturity …