Free energy of binding of coiled-coil complexes with different electrostatic environments: the influence of force field polarisation and capping.

	Free energy of binding of coiled-coil complexes with different electrostatic environments: the influence of force field polarisation and capping.
	Zuo, Zhi-Li; Guo, Ling; Mancera, Ricardo L
	2014
发表期刊	Natural products and bioprospecting
ISSN	2192-2195
卷号	4 期号:5 页码:285-95
摘要	Coiled-coils are well known protein-protein interaction motifs, with the leucine zipper region of activator protein-1 (AP-1) consisting of the c-Jun and c-Fos proteins being a typical example. Molecular dynamics (MD) simulations using the MM/GBSA method have been used to predict the free energy of interaction of these proteins. The influence of force field polarisation and capping on the predicted free energy of binding of complexes with different electrostatic environments (net charge) were investigated. Although both force field polarisation and peptide capping are important for the prediction of the absolute free energy of binding, peptide capping has the largest influence on the predicted free energy of binding. Polarisable simulations appear better suited to determine structural properties of the complexes of these proteins while non-polarisable simulations seem to give better predictions of the associated free energies of binding.
文献类型	期刊论文
条目标识符	http://ir.kib.ac.cn/handle/151853/64909
专题	植物化学与西部植物资源持续利用国家重点实验室
推荐引用方式 GB/T 7714	Zuo, Zhi-Li,Guo, Ling,Mancera, Ricardo L. Free energy of binding of coiled-coil complexes with different electrostatic environments: the influence of force field polarisation and capping.[J]. Natural products and bioprospecting,2014,4(5):285-95.
APA	Zuo, Zhi-Li,Guo, Ling,&Mancera, Ricardo L.(2014).Free energy of binding of coiled-coil complexes with different electrostatic environments: the influence of force field polarisation and capping..Natural products and bioprospecting,4(5),285-95.
MLA	Zuo, Zhi-Li,et al."Free energy of binding of coiled-coil complexes with different electrostatic environments: the influence of force field polarisation and capping.".Natural products and bioprospecting 4.5(2014):285-95.