Using binding free energy to guide ligand design

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The molecular distributions obtained from canonical Monte Carlo simulations can be used to find an approximate interaction energy. This serves as the basis of a method for estimating the binding free energy for a ligand to a protein which enables the free energy to be used to direct the design of ligands which bind to a protein with high affinity.
RevTeX, 11 pages. If necessary, additional information will be provided at http://charles.karney.info/biblio/design.html

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Chemical Physics, Computational Physics

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http://salesiana.dossiersoluciones.com/handle/123456789/105242

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/physics/0511061
 http://arxiv.org/abs/physics/0511061

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arXiv