Characterization the performances of twofold resveratrol integrated compounds in binding with SIRT1 by molecular dynamics simulation and molecular mechanics/generalized born surface area (MM/GBSA) calculation
Shanshan Shi, Qiudan Wang, Sai Liu, Zhiyuan Qu, Kaihang Li, Xiaoju Geng, Tao Wang, Jian Gao
Topics & Concepts
Molecular mechanicsChemistryResveratrolBinding affinitiesMolecular dynamicsRational designPeptideMoleculeStereochemistryBiochemistryComputational chemistryNanotechnologyOrganic chemistryMaterials scienceReceptorSirtuins and Resveratrol in MedicinePARP inhibition in cancer therapyTea Polyphenols and Effects