Organisms of all domains of life use photoreceptor proteins to sense and respond to light.
The light-sensitivity of photoreceptor proteins arises from bound chromophores such as …

Infrared difference spectroscopy probes vibrational changes of proteins upon their
perturbation. Compared with other spectroscopic methods, it stands out by its sensitivity to …

The self-consistent-charge density-functional tight-binding method (SCC-DFTB) is an
approximate quantum chemical method derived from density functional theory (DFT) based …

The scope of this article is to present an overview of the Density Functional based Tight
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …

Semi-empirical (SE) methods are derived from Hartree–Fock (HF) or Density Functional
Theory (DFT) by neglect and approximation of electronic integrals. Thereby, parameters are …

The new and vibrant field of optogenetics was founded by the seminal discovery of
channelrhodopsin, the first light-gated cation channel. Despite the numerous applications …

Protein-bound internal water molecules are essential features of the structure and function of
microbial rhodopsins. Besides structural stabilization, they act as proton conductors and …

Hybrid quantum mechanical/molecular mechanical (QM/MM) methods have become
indispensable tools for the study of biomolecules. In this article, we briefly review the basic …

We discuss the description of water and hydration effects that employs an approximate
density functional theory, DFTB3, in either a full QM or QM/MM framework. The goal is to …

In this perspective article, I discuss several research topics relevant to quantum mechanical
(QM) methods in biophysical and biochemical applications. Due to the immense complexity …