Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

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 …

Ultrafast processes in light-absorbing proteins have been implicated in the primary step in
the light-to-energy conversion and the initialization of photoresponsive biological functions …

We describe the development, current features, and some directions for future development
of the Amber package of computer programs. This package evolved from a program that was …

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 …

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” …

The introduction of oxygen into biochemical processes has brought about an evolutionary
leap in the history of life, whereby many organisms have evolved to use oxygen as part of …

This paper briefly reviews the current status of the most popular methods for combined
quantum mechanical/molecular mechanical (QM/MM) calculations, including their …

A hierarchy of three models for combined quantum mechanical (QM) and molecular
mechanical (MM) approaches is presented. They simplify the QM description of large …

Cytochrome P450 is one of the most versatile enzymes in nature. 1 It uses dioxygen and two
reducing equivalents to catalyze a great variety of stereospecific and regioselective oxygen …