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 …

Protein structure prediction is a way to bridge the sequence-structure gap, one of the main
challenges in computational biology and chemistry. Predicting any protein's accurate …

A general method, suitable for fast computing machines, for investigating such properties as
equations of state for substances consisting of interacting individual molecules is described …

Dealing with all aspects of Monte Carlo simulation of complex physical systems encountered
in condensed matter physics and statistical mechanics, this book provides an introduction to …

The ability of simple potential functions to reproduce accurately the density of liquid water
from− 37 to 100° C at 1 to 10 000 atm has been further explored. The result is the five-site …

Science is a way of looking, reverencing. And the purpose of all science, like living, which
amounts to the same thing, is not the ac cumulation of gnostic power, the fixing of formulas …

Equilibrium sampling of biomolecules remains an unmet challenge after more than 30 years
of atomistic simulation. Efforts to enhance sampling capability, which are reviewed here …

In this vital resource, Martin Field provides a practical introduction to the range of different
techniques available for the simulation of molecular systems. The text includes a library of …

Application of combined quantum and molecular mechanical (QM/MM) methods focuses on
predicting activation barriers and the structures of stationary points for organic and …

A method is presented that generates random protein structures that fulfil a set of upper and
lower interatomic distance limits. These limits depend on distances measured in …