Homology modeling, force field design, and free energy simulation studies to optimize the activities of histone deacetylase inhibitors

Abstract

As an effort to develop therapeutics for cancer treatments, a number of effective histone deacetylase inhibitors with structural diversity have been discovered. To gain insight into optimizing the activity of an identified lead compound, a computational protocol sequentially involving homology modeling, docking experiments, molecular dynamics simulation… (More)
DOI: 10.1007/s10822-004-2283-3

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Cite this paper

@article{Park2004HomologyMF, title={Homology modeling, force field design, and free energy simulation studies to optimize the activities of histone deacetylase inhibitors}, author={Hwangseo Park and Sangyoub Lee}, journal={Journal of computer-aided molecular design}, year={2004}, volume={18 6}, pages={375-88} }