23 / 23
Page 122
conferenceseries
.com
Volume 11
Journal of Proteomics & Bioinformatics
ISSN: 0974-276X
Structural Biology 2018
September 24-26, 2018
September 24-26, 2018 | Berlin, Germany
14
th
International Conference on
Structural Biology
Estimation of relative binding free energy for the minimized CDK2 protein-ligand system
Kawano Takayuki
and
Takeshi Kikuchi
Ritsumeikan University, Japan
I
n a drug discovery process, the binding free energy between a protein and a ligand is often estimated by a computational technique.
These methods still require further improvement, in spite of the innovation of new techniques. The purpose of this study is to establish
a new in silico method with low cost and no parameter tuning. Here, we calculate relative binding free energies on the basis of the free
energy variational principle (FEVP), with minimization and molecular dynamics simulation protocols. We apply this technique to the
cyclin dependent kinase 2 (CDK2) ligand inhibitor systems of which IC50 values were reported. In the construction of the initial complex
structure, we use several CDK2 structures with various ligands. From the results, it was found that FEVP method can predict to some
extent with high accuracy.
J Proteomics Bioinform 2018, Volume 11
DOI: 10.4172/0974-276X-C2-116