Using binding free energy to guide ligand design
化学物理
2007-05-23 v1 计算物理
摘要
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.
引用
@article{arxiv.physics/0511061,
title = {Using binding free energy to guide ligand design},
author = {Charles F. F. Karney and Jason E. Ferrara and Clay D. Spence},
journal= {arXiv preprint arXiv:physics/0511061},
year = {2007}
}
备注
RevTeX, 11 pages. If necessary, additional information will be provided at http://charles.karney.info/biblio/design.html