Charged and polar groups, through forming ion pairs, hydrogen bonds, and other less
specific electrostatic interactions, impart important properties to proteins. Modulation of the …

Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …

In this study, we have revised the rules and parameters for one of the most commonly used
empirical p K a predictors, PROPKA, based on better physical description of the desolvation …

Enzymatic reactions play a fundamentally important role in controlling and performing most
life processes. 1-3 Thus, understanding how enzymes work has both fundamental and …

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 …

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 …

Predicting protein–ligand binding affinities and the associated thermodynamics of
biomolecular recognition is a primary objective of structure-based drug design. Alchemical …

1. INTRODUCTION AND OVERVIEW The transfer and transport of electrons through
biological matter is one of the key steps underlying cellular energy harvesting, storage, and …

This article reviews recent developments and applications in the area of computational
electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and …

Approximately one-half of all known protein crystal structures in the protein data bank (PDB)
contain metal ion cofactors, which play vital roles in charge neutralization, structure, and …