Since its inception nearly a half century ago, CHARMM has been playing a central role in
computational biochemistry and biophysics. Commensurate with the developments in …

ChemShell is a modular computational chemistry package with a particular focus on hybrid
quantum mechanical/molecular mechanical (QM/MM) simulations. A core set of chemical …

Nature has devised intrinsic electric fields (IEFs) that are engaged in electrostatic catalysis of
enzymes. But, how does the IEF target its function in enzymes that involve several reaction …

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 photoinduced unnatural reactions catalyzed by flavin-dependent enzymes usually
proceed through reduction pathways, which required the use of electron-sacrificial reagents …

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

Paclitaxel is a famous chemotherapeutic agent, but its microbial production poses a long-
standing challenge due to its poor product selectivity. Taxadiene-5α-hydroxylase …

A description of the ab initio quantum chemistry package GAMESS-UK is presented. The
package offers a wide range of quantum mechanical wavefunctions, capable of treating …

Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …

The growing string method (GSM) is highly useful for locating reaction paths connecting two
molecular intermediates. GSM has often been used in a two-step procedure to locate exact …