Molecular Dynamics Simulation Study the Transport Channel of Opdk in the Uptake of Vanillate

摘要：

Most water-soluble and small molecules are taken up by substrate-specific channels belonging to the Gramnegative bacteria, OprD family(Biswas et al., 2007). The protein of OpdK, an OprD family member implicated in the uptake of vanillate (4-hydroxy-3-methoxy benzoate)(Biswas et al., 2008).The OpdK(Fig1) structure reveals an 18-stranded b barrel with a very narrow pore. In this paper, Using MD simulations, ligand pulling, and umbrella sampling on a picosecond scale, we will demonstrate several key factorsthat are important to the uptake of the vanillate.

作者: Yi-bo Wang Xi Zhao Hui Yu Xu-ri Huang

作者单位: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, Peoples Republic of China

会议类型: 国际会议

会议名称: The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

会议地点: 武汉

会议语种:英文

页码: 175-176

在线出版日期: 2010-09-01（万方平台首次上网日期，不代表论文的发表时间）