Exemplars of the state of the art in modeling enzymes are reviewed through a selection of
works from leading schools using QM‐only cluster models, QM/MM models and QM/MM/MD …

In this work, we review recent extensions of the density functional tight binding (DFTB)
methodology and its application to organic and biological molecules. DFTB denotes a class …

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

We report the parametrization of the approximate density functional tight binding method,
DFTB3, for sulfur and phosphorus. The parametrization is done in a framework consistent …

Current neural networks for predictions of molecular properties use quantum chemistry only
as a source of training data. This paper explores models that use quantum chemistry as an …

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 …

During the second half of the 20th century, following structural biology hallmark works on
DNA and proteins, biochemists shifted their questions from “what does this molecule look …

We present a fast, accurate, and robust approach for determination of free energy profiles
and kinetic isotope effects for RNA 2′-O-transphosphorylation reactions with inclusion of …

Semiempirical methods like density functional tight-binding (DFTB) allow extensive phase
space sampling, making it possible to generate free energy surfaces of complex reactions in …

While RNA appears as a good candidate for the first autocatalytic systems preceding the
emergence of modern life, the synthesis of RNA oligonucleotides without enzymes remains …