Publisher Summary The chapter focuses on a general description of the force fields that are
most commonly used at present, and it gives an indication of the directions of current …

In molecular dynamics or Monte Carlo simulations, the interactions between the particles
(atoms) in the system are described by a so-called force field. The empirical functional form …

Deriving atomic charges and building a force field library for a new molecule are key steps
when developing a force field required for conducting structural and energy-based analysis …

The theory of intermolecular forces has advanced very greatly in recent years. It has become
possible to carry out accurate calculations of intermolecular forces for molecules of useful …

The AM1‐BCC method quickly and efficiently generates high‐quality atomic charges for use
in condensed‐phase simulations. The underlying features of the electron distribution …

An all-atomistic force field (FF) has been developed for fully saturated phospholipids. The
parametrization has been largely based on high-level ab initio calculations in order to keep …

A new molecular dynamics model in which the point charges on atomic sites are allowed to
fluctuate in response to the environment is developed and applied to water. The idea for …

We present the derivation of charges of ribo-and deoxynucleosides, nucleotides, and
peptide fragments using electrostatic potentials obtained from ab initio calculations with the …

A new method is presented, which makes it possible to partition molecular properties like
multipole moments and polarizabilities, into atomic and interatomic contributions. The …

In principle, quantum mechanicsdescribes molec-ular interactions with sufficient accuracy
but at the cost of extremely complicated and time-consuming numerical calculations …