Enzymatic reactions and noncovalent (ie, supramolecular) interactions are two fundamental
nongenetic attributes of life. Enzymatic noncovalent synthesis (ENS) refers to a process …

The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

Semiempirical (SE) methods can be derived from either Hartree–Fock or density functional
theory by applying systematic approximations, leading to efficient computational schemes …

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

Computational enzymology is a rapidly maturing field that is increasingly integral to
understanding mechanisms of enzyme-catalyzed reactions and their practical applications …

Abstract CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and
widely used molecular simulation program. It has been developed over the last three …

This paper reviews the basic principles of the density-functional tight-binding (DFTB)
method, which is based on density-functional theory as formulated by Hohenberg, Kohn and …

Extensive Time-Dependent Density Functional Theory (TD-DFT) calculations have been
carried out in order to obtain a statistically meaningful analysis of the merits of a large …

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 …

Despite recent advances in the development of machine learning potentials (MLPs) for
biomolecular simulations, there has been limited effort on developing stable and accurate …