Theoritical Calculations in Structures and Functions of Proteins

TL;DR

Theoretical calculations help understand protein structures and functions by providing insights beyond what structures alone can show.

Contribution

The paper highlights how quantum mechanical calculations enhance understanding of protein functions.

Findings

Spin states are useful in understanding metalloproteins.

Charge densities relate to protein functions like redox behavior.

QM calculations model reactivities at active sites.

Abstract

Theoritical calculations at quantum mechanic (QM) levels can provide additional insights than structures alone. For example, spin states can be extremely useful in metalloproteins; charge densities can be related to the function of proteins such as redox behavior or colors of fluorescence; quantum mechanic calculations can even model reactivities at the active site to couple with experimental kinetics data. In this presentation, I will show a few examples that with the help of theoretical calculations, the understanding of the structure and function of proteins can be greatly boosted.