Simulation Studies of Protein and Small Molecule Interactions and   Reaction

doi:10.1016/bs.mie.2016.05.031

CORC > 北京大学 > 化学与分子工程学院

	Simulation Studies of Protein and Small Molecule Interactions and Reaction
	Yang, L. ; Zhang, J. ; Che, X. ; Gao, Y. Q.
刊名	COMPUTATIONAL APPROACHES FOR STUDYING ENZYME MECHANISM, PT B
	2016
关键词	Conformational change,Enhanced sampling,Enzymatic reaction,Ligand binding,Ligand transportation,Molecular simulation CARBAMOYL-PHOSPHATE SYNTHETASE SYNTHASE/CARBON MONOXIDE DEHYDROGENASE DEPENDENT NAD(+) SYNTHETASE HISTOGRAM ANALYSIS METHOD FREE-ENERGY CALCULATIONS ESCHERICHIA-COLI DYNAMICS SIMULATIONS TRYPTOPHAN SYNTHASE AMMONIA CHANNEL ACTIVE-SITE
DOI	10.1016/bs.mie.2016.05.031
英文摘要	Computational studies of protein and small molecule (protein-ligand/enzymesubstrate) interactions become more and more important in biological science and drug discovery. Computer modeling can provide molecular details of the processes such as conformational change, binding, and transportation of small molecules/proteins, which are not easily to be captured in experiments. In this chapter, we discussed simulation studies of both protein and small molecules from three aspects: conformation sampling, transportations of small molecules in enzymes, and enzymatic reactions involving small molecules. Both methodology developments and examples of simulation studies in this field were presented.; SCI(E); PubMed; REVIEW; 169-212; 578
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/493353]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Yang, L.,Zhang, J.,Che, X.,et al. Simulation Studies of Protein and Small Molecule Interactions and Reaction[J]. COMPUTATIONAL APPROACHES FOR STUDYING ENZYME MECHANISM, PT B,2016.
APA	Yang, L.,Zhang, J.,Che, X.,&Gao, Y. Q..(2016).Simulation Studies of Protein and Small Molecule Interactions and Reaction.COMPUTATIONAL APPROACHES FOR STUDYING ENZYME MECHANISM, PT B.
MLA	Yang, L.,et al."Simulation Studies of Protein and Small Molecule Interactions and Reaction".COMPUTATIONAL APPROACHES FOR STUDYING ENZYME MECHANISM, PT B (2016).