The quantum nature of electrons and nuclei is manifested in countless biological events
including the rearrangements of electrons in biochemical reactions, electron and proton …

Abstract CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and
widely used molecular simulation program. It has been developed over the last three …

Predicting protein–ligand binding affinities and the associated thermodynamics of
biomolecular recognition is a primary objective of structure-based drug design. Alchemical …

New protein parameters are reported for the all-atom empirical energy function in the
CHARMM program. The parameter evaluation was based on a self-consistent approach …

I. An Overview of Different Approaches to Studying Chemistry in Solution This paper is a
report on the state of the art and on the perspectives of the theoretical treatments of solvent …

Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …

Essentials of Computational Chemistry provides a balanced introduction to this dynamic
subject. Suitable for both experimentalists and theorists, a wide range of samples and …

A reliable theoreticaltreatment of chemical processes which occur in aqueous solution
requires accurate methods for calcu-lating solvation free energies. A number of theoretical …

I will review the applicationsof free energy calcu-lations employing molecular dynamics or
Monte Carlo methods to a variety of chemicaland biochemical phenomena. The focus is on …

We provide an overview of the IMPACT molecular mechanics program with an emphasis on
recent developments and a description of its current functionality. With respect to core …