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Effects of Deformation Rate on the unbinding Pathway of the MMP8-Aggrecan_IGD Complex in Cartilage

Computer Modeling in Engineering & Sciences 2019年第8期120卷 305-318页

作者： Deng Li Shuwei Chang Department of Civil Engineering National Taiwan UniversityTaipei 10617Taiwan

Mechanical force plays a critical role in the remodeling and degradation of cartilage *** cartilage tissue generates,absorbs,and transmits mechanical force,enabling specific biological processes in our body.A moderate intensity mechanical force is necessary for cartilage tissue remodeling and the adaptation of biomechanical properties,but a high intensity mechanical force can lead to pathological degradation of cartilage ***,the molecular mechanism of cartilage degradation is still *** use full atomistic simulations with SMD simulations to investigate whether the magnitude of mechanical force affects the unbinding pathway of the MMP8-Aggrecan_IGD *** find that when the pulling velocity is slow,the mechanical force required to unbind the Aggrecan_IGD from MMP8 is higher,and a three-step unbinding pathway is *** the other hand,when the pulling velocity is fast,the mechanical force required to unbind the Aggrecan_IGD from MMP8 is lower,and a two-step unbinding pathway is *** results help us to understand how the magnitude of the mechanical force affects the unbinding pathway of the enzyme-ligand complex in cartilage tissue at the molecular level.

关键词： Mechanical force steered molecular dynamics(SMD) unbinding pathway potential of mean force(PMF)

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Enforced Freedom: Electric-Field-Induced Declustering of Ionic-Liquid Ions in the Electrical Double Layer

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Energy & Environmental Materials 2020年第3期3卷 414-420页

作者： Yufan Zhang Ting Ye Ming Chen Zachary A.H.Goodwin Guang Feng Jun Huang Alexei A.Kornyshev IEK-13 Institute of Energy and Climate ResearchForschungszentrum Jülich GmbHJülich 52425Germany State Key Laboratory of Coal Combustion School of Energy and Power EngineeringHuazhong University of Science and Technology(HUST)Wuhan 430074China Department of Chemistry Imperial College LondonMolecular Sciences Research HubWhite City CampusLondon W120BZUK Department of Physics Imperial College LondonSouth Kensington CampusLondon SW72AZUK Thomas Young Centre for Theory and Simulation of Materials Imperial College LondonSouth Kensington CampusLondon SW72AZUK Hunan Provincial Key Laboratory of Chemical Power Sources College of Chemistry and Chemical EngineeringCentral South UniversityChangsha 410083China

Ions in the bulk of solvent-free ionic liquids bind into ion pairs and *** competition between the propensity of ions to stay in a bound state,and the reduction of the energy when unbinding in electric field,determines the portion of free ions in the electrical double *** present the simplest possible mean-field theory to study this effect."Cracking"of ion pairs into free ions in electric field is accompanied by the change of the dielectric response of the ionic *** predictions from the theory are verified and further explored by molecular dynamics simulations.A particular finding of the theory is that the differential capacitance vs potential curve displays a bell shape,despite the low concentration of free charge carriers,because the dielectric response reduces the threshold concentration for the bell-to camelshape *** presented theory does not take into account overscreening and oscillating charge distributions in the electrical double *** in spite of the simplicity of the model,its findings demonstrate a clear physical effect:a preference to be a charged monopole rather than a dipole(or higher order multipole)in strong electric field.

关键词： differential capacitance ion pairs ionic liquids unbinding

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