Modeling supramolecular assemblages.

Adrian H Elcock

doi:10.1016/s0959-440x(02)00303-2

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Modeling supramolecular assemblages.

Adrian H Elcock

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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.

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Computer Simulation Macromolecular Substances Models, Molecular Journal Article Research Support, Non-U.S. Gov't Review

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Adrian H Elcock. 2002. Modeling supramolecular assemblages.. https://doi.org/10.1016/s0959-440x(02)00303-2

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