MolecularDockingandDynamicsSimulationsofthe 系统标签: moleculardockingegfrksimulationsdynamicsubita NotesBull.KoreanChem.Soc.2013,Vol.34,No.82515 http://dx.doi/10.5012/bkcs.2013.34.8.2515 MolecularDockingandMolecularDynamicsSimulationsoftheKinaseDomain InhibitorforanEpidermalGrowthFactorReceptor YoungjinChoi,In-Ch...
Out of the total lead molecules, best three lead molecules were selected based on the docking scores for each modeled protein and the interactions were visualized using PyMol visualization tool.doi:10.1016/B978-0-323-85681-2.00005-7Jangampalli Adi Pradeepkiran a b...
分子对接可以预测配体的结合姿势和结合亲和力,而MD则增加了柔性、溶剂化效应和键的动力学信息4 虽然分子对接方法和MD方法各自都很有用,但它们是相辅相成的,共同促进了许多研究。2,4,5例如,在药物发现的虚拟筛选中,分子对接用于针对靶标蛋白筛选数千个潜在药物分子的文库。然而,这些研究往往会产生许多假阳性,必须通...
SARS CoVMpro and two octapeptides, especially in the region of the S3 subsite, through a molecular docking and molecular dynamics (MD) simulation ... Krongsakda,Phakthanakanok,Khanok,... - 《Bmc Bioinformatics》 被引量: 4发表: 2009年 Structural analysis of a penicillin V acylase from Pect...
Molecular Docking and Dynamics Simulation Study on the Influence of Zn2+ on the Binding Modes of Aggrecanase with its Inhibitors Molecular Docking and Dynamics Simulation Study on the Influence of Zn2+ on the Binding Modes of Aggrecanase with its Inhibitors... PSR Suganya,S Kalva,LM Saleena -...
Inositol phosphorylceramide synthase (IPCS) has emerged as an important, interesting and attractive target in the sphingolipid metabolism ofLeishmania.IPCS catalyzes the conversion of ceramide to IPC which forms the most predominant sphingolipid inLeishmania. IPCS has no mammalian equivalent and also plays...
www.nature.com/scientificreports OPEN received: 05 July 2016 accepted: 20 September 2016 Published: 10 October 2016 Molecular dynamics simulations and docking enable to explore the biophysical factors controlling the yields of engineered nanobodies Miguel A. Soler1, Ario de Marco2 & Sara ...
Molecular docking and molecular dynamics simulation studies of the interaction of anti-oral cancer plant Curcuma longa derived-compounds with human epidermal ... MM Charly,KTN Ngbolua,JPS Issouradi,... - 《Journal of Proteins & Proteomics》 被引量: 0发表: 0年 Anticancer potential of curcumin:...
Molecular docking and dynamics simulation study of bioactive compounds from Ficus carica L. with important anticancer drug targets 来自 EBSCO 喜欢 0 阅读量: 92 作者:AB Gurung,MA Ali,J Lee,MA Farah,KM Al-Anazi 摘要: Ficus carica L., commonly known as fig, has been used in traditional ...
The activity of enzymes depends on many factors, i.e., the free energy of reaction, substrate docking in the active center, proton tunneling, and other factors. In our study, we investigate docking of luminol (LUM) and 4-(1-imidazolyl) phenol (IMP), whic