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 …

The calculation of rate coefficients is a discipline of nonlinear science of importance to much
of physics, chemistry, engineering, and biology. Fifty years after Kramers' seminal paper on …

We present an overview of the current status of transition-state theory and its
generalizations. We emphasize (i) recent improvements in available methodology for …

The rate constant for the transition between the equatorial and axial conformations of N‐
acetylalanyl‐N′‐methylamide has been determined from Langevin dynamics (LD) …

THE timescale of the response of solvent molecules to electronic rearrangement of solute
molecules has a critical influence on the rates of chemical reactions in liquids1–10. In …

The quantum mechanical dynamics of a particle coupled to a heat bath is treated by
functional integral methods and a generalization of the Feynman-Vernon influence …

How fast can a protein possibly fold? This question has stimulated experimentalists to seek
fast folding proteins and to engineer them to fold even faster. Proteins folding at or near the …

▪ Abstract Obtaining a good atomistic description of diffusion dynamics in materials has been
a daunting task owing to the time-scale limitations of the molecular dynamics method. We …

Atomistic simulations play a central role in many fields of science. However, their usefulness
is often limited by the fact that many systems are characterized by several metastable states …

For infrequent-event systems, transition state theory (TST) is a powerful approach for
overcoming the time scale limitations of the molecular dynamics (MD) simulation method …