A quantitative description of the action of enzymes and other biological systems is both a challenge and a fundamental requirement for further progress in our u

The simulation of enzymatic processes is a well-established field within computational chemistry, as demonstrated by the 2013 Nobel Prize in Chemistry. It has b

Covering theoretical methods and computational techniques in biomolecular research, this book focuses on approaches for the treatment of macromolecules, includi

A quantitative description of the action of enzymes and other biological systems is both a challenge and a fundamental requirement for further progress in our u

It has long been recognized that metal spin states play a central role in the reactivity of important biomolecules, in industrial catalysis and in spin crossove