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” …

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 …

Despite recent advances in the development of machine learning potentials (MLPs) for
biomolecular simulations, there has been limited effort on developing stable and accurate …

The environmental problems derived from the generalized plastic consumption and disposal
could find a friendly solution in enzymatic biodegradation. Recently, two hydrolases from …

Direct molecular dynamics (MD) simulation with ab initio quantum mechanical and
molecular mechanical (QM/MM) methods is very powerful for studying the mechanism of …

Although many aspects of enzyme catalysis have been constructively analyzed, 1-52 there
are still many aspects that are imperfectly understood. Of particular interest in this regard are …

Hybrid quantum mechanical/molecular mechanical (QM/MM) approaches have been used
to provide a general scheme for chemical reactions in proteins. However, such approaches …

Molecular dynamics simulation with multiscale quantum mechanics/molecular mechanics
(QM/MM) methods is a very powerful tool for understanding the mechanism of chemical and …

Potential energy surfaces are fundamental tools for the analysis of reaction mechanisms.
The accuracy of these surfaces for reactions in very large systems is often limited by the size …

HIV-1 Protease (HIV-1 PR) is one of the three enzymes essential for the replication process
of HIV-1 virus, which explains why it has been the main target for design of drugs against …