Molecular dynamics is an important technique with applications in many areas including
those of drug design, protein engineering, macromolecular structure determination and …

Molecular dynamics simulations have become instrumental in replacing our view of proteins
as relatively rigid structures with the realization that they were dynamic systems, whose …

Molecular dynamics computer simulation studies of proteins are considered. Standard
applications are the calculation of equilibrium properties, binding constants and the use of …

The computer simulation method of molecular dynamics is extremely expensive in terms of
computer power and is therefore in practice limited to time spans of the order of 0.1–1.0 ns …

The recent growth of recombinant DNA technology (cDNA cloning, southern blotting,
PCR)[1] has boosted, in the last decade, the identification of biological macromolecules and …

Publisher Summary This chapter describes some of the basic principles behind molecular
mechanical and molecular dynamical methods, some applications of these methods to …

In the past year, significant progress was made in the development of molecular dynamics
methods for the liquid phase and for biological macromolecules. Specifically, faster …

Equilibria in biological systems are governed by their tendency to move towards states of
lower free energy. The equilibrium constant K for a chemical reaction at constant …

Rational Drug Design has become a well-established discipline in pharmaceutical research.
It uses computational chemistry with the aim to discover or study drugs and their related …

Published continuously since 1944, the Advances in Protein Chemistry and Structural
Biology series is the essential resource for protein chemists. Each volume brings forth new …