We review recent developments in our understanding of molecular recognition and ligand
association, focusing on two major viewpoints:(a) studies that highlight new physical insight …

The parametrization and validation of the OPLS3 force field for small molecules and proteins
are reported. Enhancements with respect to the previous version (OPLS2. 1) include the …

Conspectus Quantum mechanics (QM) has revolutionized our understanding of the structure
and reactivity of small molecular systems. Given the tremendous impact of QM in this …

The goal of the present manuscript is to succinctly trace the key technological steps in the
evolution of alchemical free energy methods (AFEMs) from a purely theoretical construct to a …

The performance of a method is generally measured by an assessment of the errors
between the method's results and a set of reference data. The prediction uncertainty is a …

Molecular Dynamics-based reaction analysis is an indispensable tool for studying
processes defying the transition-state theory (TST), where the product ratios do not follow …

Recent successes and failures of the application of 'enhanced'semiempirical QM (SQM)
methods are reviewed in the light of the benefits and backdraws of adding dispersion (D) …

Understanding the fine balance between changes of entropy and enthalpy and the
competition between a guest and water molecules in molecular binding is crucial in …

A major goal in computational chemistry has been to discover the set of rules that can
accurately predict the binding affinity of any protein-drug complex, using only a single …

The class I hydrophobin EAS is part of a family of small, amphiphilic fungal proteins best
known for their ability to self-assemble into stable monolayers that modify the hydrophobicity …