The quantum nature of electrons and nuclei is manifested in countless biological events
including the rearrangements of electrons in biochemical reactions, electron and proton …

Theoretical chemists have always strived to perform quantum mechanics (QM) calculations
on larger and larger molecules and molecular systems, as well as condensed phase …

The semiempirical methods of quantum chemistry are reviewed, with emphasis on
established neglect of diatomic differential overlap‐based methods (MNDO, AM 1, PM 3) …

The COSMO-RS technique is a novel method for predicting the thermodynamic properties of
pure and mixed fluids which are important in many areas, ranging from chemical …

A scheme to calculate fully quantum mechanical (ab initio) interaction energy involving a
macromolecule like protein is presented. In this scheme, the protein is decomposed into …

▪ Abstract This review discusses methods for the incorporation of quantum mechanical
effects into enzyme kinetics simulations in which the enzyme is an explicit part of the model …

A quantum mechanical/molecular mechanical (QM/MM) approach based on an approximate
density functional theory, the so-called self-consistent charge density functional tight binding …

1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …

An algorithm for linear scaling geometry optimisation and transition state search using
hybrid delocalised internal coordinates (HDLC) has been developed and implemented in …

A major challenge for combined quantum mechanical and molecular mechanical methods
(QM/MM) to study large molecules is how to treat the QM/MM boundary that bisects some …