Modeling supramolecular assemblages

Curr Opin Struct Biol. 2002 Apr;12(2):154-60. doi: 10.1016/s0959-440x(02)00303-2.

Abstract

There has been some progress (but not much) in simulating supramolecular assemblages in the past year. The two main technical advances have been, firstly, the establishment of a protocol for extracting equilibrium thermodynamic data from forced (i.e. nonequilibrium) simulations and experiments, and, secondly, the development of a method for accurately calculating the electrostatics of enormous systems. Some recent applications have demonstrated the increasing feasibility of performing meaningful simulations of very large systems.

Publication types

  • Research Support, Non-U.S. Gov't
  • Review

MeSH terms

  • Computer Simulation
  • Macromolecular Substances*
  • Models, Molecular*

Substances

  • Macromolecular Substances