MMPBSA相关论文
分子动力学模拟可以用来研究生物大分子体系的各种性质,如：预测受体和配体之间的亲和力,模拟蛋白质的折叠过程,研究蛋白质与细胞膜......
本研究通过分子动力学模拟详细探讨α/β-环糊精(α/β-CD)与L-色氨酸(L-Trp)在水溶液环境下的相互作用.通过利用MM/PBSA方法计算......
线粒体呼吸链主要是靠电子传递来完成一系列氧化还原反应,以维持正常的生命活动,其中细胞色素bc1复合物（cytochrome bc1 complex,cy......
The roles of R2-carboxylate substitutent in determining binding affinity and interaction mode of tri
Protein kinase CK2 is involved in a variety of important cellular physiological processes and aberrant CK2 activity is a......
Identification of the hot spot residues for ATP substrate and the pyridine derivative inhibitor CCT2
Protein kinase monopolar spindle 1 plays an important role in spindle assembly checkpoint at the onset of mitosis [1]....
和高通量实验筛选技术比较，虚拟筛选技术成本低、效率高，已经成为了创新药物研发的核心技术之一。随着基因组学和结构生物学技术的发......
Molecular Mechanics Poisson-Boltzmann Surface Area(MM/PBSA)methods have been widely used in calculating protein-ligand b......
熵效应在药物-靶相互作用中起着重要作用。然而由于传统normal mode analysis(NMA)构象熵计算的高昂计算成本,end-point结合自......
Structural basis for decreased binding affinity of tricyclic quinoline analogs to CK2αdue to the pos
Protein kinase CK2 is involved in a variety of important cellular physiological processes and aberrant CK2 activity ......
乙酰辅酶A羧化酶(Acetyl-CoA carboxylase,ACCase)是重要的除草剂靶标之一。目前靶向ACCase已成功开发了芳氧苯氧丙酸酯(Aryloxyph......
