With a wide range of applications, from energy and environmental engineering, such as in
gas separations and water purification, to biomedical engineering and packaging, glassy …

This Perspective reviews the use of Transition Path Sampling methods to study
enzymatically catalyzed chemical reactions. First applied by our group to an enzymatic …

Human carbonic anhydrases (HCAs) are responsible for the pH control and sensing in our
body and constitute key components in the central pH paradigm connected to cancer …

The role of protein dynamics in enzyme catalysis is one of the most highly debated topics in
enzymology. The main controversy centers around what may be defined as functionally …

The role of structure and dynamics of an enzyme has been investigated at three different
stages of its function including the chemical event it catalyzes. A one-pot computational …

The enzymatic hydration of CO2 into HCO3− by carbonic anhydrase (CA) is highly efficient
and environment-friendly measure for CO2 sequestration. Here extensive MM MD and …

We present, for the first time, how transient changes in the coordination number of zinc ion
affects the rate determining step in the enzyme human carbonic anhydrase (HCA) II. The …

In this work, we review molecular simulation methods for studies of rare events. Specifically
highlighted are recent advances and biological applications of methods that utilise unbiased …

We present an in-depth study on the theoretical calculation of an optimum reaction
coordinate as a linear or nonlinear combination of important collective variables (CVs) …

Small molecules, such as solvent, substrate, and cofactor molecules, are key players in
enzyme catalysis. Computational methods are powerful tools for exploring the dynamics and …