【摘 要】
:
Mad2 protein with two distinct conformations of open-and closed-states is a key player in the spindle checkpoint.The closed Mad2 state is more active than the open one.We carried out conventional and
【机 构】
:
Department of Chemistry,Beijing Normal University,Beijing 100875,China
论文部分内容阅读
Mad2 protein with two distinct conformations of open-and closed-states is a key player in the spindle checkpoint.The closed Mad2 state is more active than the open one.We carried out conventional and targeted molecular dynamics simulations for the two stable Mad2 states and their conformational transition to address the dynamical transition mechanism from the open to the closed state.The intermediate structure in the transition process presents the exposing of the β6 strand and the increasing of space of binding sites around the β6 strand due to the unfolding of β7/8 sheet and moving of β6/4/5 sheet close to the αC helix.Therefore,it could perform the Mad2 binding to the Cdc20 protein in the spindle checkpoint.The interconversion of two states could facilitate the functional activity of Mad2 protein.The motion correlation analysis reveals the allosteric network between the β1 strand and β7/8 sheet via the communications of β5-αC loop and β6/4/5 sheet in this transition process.
其他文献
运用二级微扰理论探究气相条件下羟基自由基和反式2-氯乙烯基二氯胂(C2H2As Cl3)的反应机理.在MP2/6-311++G(d.p)水平下优化反应物,中间体,过渡态及产物的几何构型,并在同一理论水平下计算了各个驻点的振动频率,零点能.为得到更可靠的势能面信息,基于MP2/6-311++G(d.p)水平下优化的几何构型,采用G3和CCSD(T)的方法进行了单点能的计算.在本研究体系中,所有的能量
The adsorption of UO2(H2O)52+ on the hydroxylated α-SiO2(001)surface was studied by a periodic density functional theory(DFT)and ab initio MD(AIMD)simulations.The effects of pH,CO2 and the aqua soluti
A hydrophobic task-specific ionic liquid designed to extract Cu2+ from water was prepared by appending thiourea-substituted alkyl groups to imidazoles and combining the resulting cationic species with
Based on our previous work,[1,2] the molecular dynamics simulations and first-principles quantum mechanical/molecular mechanical free energy calculations(QM/MM-FE)have been performed to provide the de
Application of the electronic circular dichroism(ECD)has been proved to be practical and reliable,especially when the molecule has high conformational flexibility.This method is superior to optical ro
The catalytic cycle of α-ketoglutarate(α-KG)dependent non-heme Fe(II)halogenase SyrB2 was studied by hybrid QM/MM approach.Our results show that with the native substrate(L-Thr),only the quintet spin
Tetrabromobisphenol A(TBBPA),a widely used brominated flame retardant,is harmful to human and wildlife in various aspects as an endocrine disruptor.The DFT calculations both in gaseous phase and aqueo
本文针对在生命和材料科学中有广泛应用、具有典型的pi-pi 相互作用的苯分子,构建并对比了两种适用于苯分子的粗粒化模型:不带电荷的三点模型和带电荷的四点模型。粗粒化粒子的质量通过转动惯量确定,电荷分布通过分子四极距确定;分子在模拟中用刚性结构,无分子内作用能;分子间作用力用LJ(12-6)和库仑势函数表达,而参数通过拟合径向分布函数、气液相平衡共存曲线和晶体的密度和升华焓确定。三点模型可以准确的描
In order to study the influence of molecular structure on the formation of a monolayer,two molecules have been considered,namely N-stearoyldopamine(DOPA)and 4-stearyl-catechol(ST).The difference betwe
The explicitly polarized force field model is indispensable in the simulation of protein crystal due to its particular electrostatic environment which is different from that in water solution.The pola