The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …

For dealing with complex reaction (CR) systems that show typical chemical phenomena in
molecular aggregation states, the Red Moon (RM) approach is introduced based on a new …

1. Introduction 2582. Set-up of MD simulations 2602.1 Constant-pressure dynamics 2602.2
Grand-canonical dynamics 2612.3 Boundary conditions 2613. Force fields 2623.1 Proteins …

Structural and energetic changes are two important characteristic properties of a chemical
reaction process. In the condensed phase, studying these two properties is very challenging …

To accurately determine the reaction path and its energetics for enzymatic and solution-
phase reactions, we present a sequential sampling and optimization approach that greatly …

We propose a novel approach for computing committor functions, which describe transitions
of a stochastic process between metastable states. The committor function satisfies a …

The free energy gradient method was applied to the multidimensional geometry optimization
of glycine zwitterion (ZW) in aqueous solution in order not only to demonstrate its …

We demonstrate a new efficient hybrid MC/MD reaction method with a rare event-driving
mechanism as a practical 'atomistic'molecular simulation of large-scale chemically reactive …

The average solvent electrostatic potential/molecular dynamics (ASEP/MD) and the free-
energy gradient methods are applied together with the multidimensional geometry …