We report the results of protein folding （219M, C34, N36, 2KES, 2KHK） by the method of accelerated molecular dynamics （aMD） at room temperature with the implicit solvent model. Starting from the linear structures,...We report the results of protein folding （219M, C34, N36, 2KES, 2KHK） by the method of accelerated molecular dynamics （aMD） at room temperature with the implicit solvent model. Starting from the linear structures, these proteins successfully fold to the native structure in a lO0-ns aMD simulation. In contrast, they are failed under the traditional MD simulation in the same simulation time. Then we find that the lowest root mean square deviations of helix structures from the native structures are 0.36 A, 0.63 A, 0.52 A, 1.1 A and 0.78 A. What is more, native contacts, cluster and free energy analyses show that the results of the aMD method are in accordance with the experiment very well. All analyses show that the aMD can accelerate the simulation process, thus we may apply it to the field of computer aided drug designs.展开更多
In order to improve the transform efficiency of bi-stable energy harvester（BEH）,this paper proposes an advanced bi-stable energy harvester（ABEH）,which is composed of two bi-stable beams coupling through their magn...In order to improve the transform efficiency of bi-stable energy harvester（BEH）,this paper proposes an advanced bi-stable energy harvester（ABEH）,which is composed of two bi-stable beams coupling through their magnets.Theoretical analyzes and simulations for the ABEH are carried out.First,the mathematical model is established and its dynamical equations are derived.The formulas of magnetic force in two directions are given.The potential energy barrier of ABEH is reduced and the snap-through is liable to occur between potential wells.To demonstrate the ABEH＇s advantage in harvesting energy,comparisons between the ABEH and the BEH are carried out for both harmonic and stochastic excitations.Our results reveal that the ABEH＇s inter-well response can be elicited by a low-frequency excitation and the harvester can attain frequent jumping between potential wells at fairly weak random excitations.Thus,it can generate a higher output power.The present findings prove that the ABEH is preferable in harvesting energy and can be optimally designed such that it attains the best harvesting performance.展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos 31200545,11274206 and 11574184
文摘We report the results of protein folding （219M, C34, N36, 2KES, 2KHK） by the method of accelerated molecular dynamics （aMD） at room temperature with the implicit solvent model. Starting from the linear structures, these proteins successfully fold to the native structure in a lO0-ns aMD simulation. In contrast, they are failed under the traditional MD simulation in the same simulation time. Then we find that the lowest root mean square deviations of helix structures from the native structures are 0.36 A, 0.63 A, 0.52 A, 1.1 A and 0.78 A. What is more, native contacts, cluster and free energy analyses show that the results of the aMD method are in accordance with the experiment very well. All analyses show that the aMD can accelerate the simulation process, thus we may apply it to the field of computer aided drug designs.
基金Project supported by the National Natural Science Foundation of China(Grant No.11172234)the Scholarship from China Scholarship Council(Grant No.201506290092)
文摘In order to improve the transform efficiency of bi-stable energy harvester（BEH）,this paper proposes an advanced bi-stable energy harvester（ABEH）,which is composed of two bi-stable beams coupling through their magnets.Theoretical analyzes and simulations for the ABEH are carried out.First,the mathematical model is established and its dynamical equations are derived.The formulas of magnetic force in two directions are given.The potential energy barrier of ABEH is reduced and the snap-through is liable to occur between potential wells.To demonstrate the ABEH＇s advantage in harvesting energy,comparisons between the ABEH and the BEH are carried out for both harmonic and stochastic excitations.Our results reveal that the ABEH＇s inter-well response can be elicited by a low-frequency excitation and the harvester can attain frequent jumping between potential wells at fairly weak random excitations.Thus,it can generate a higher output power.The present findings prove that the ABEH is preferable in harvesting energy and can be optimally designed such that it attains the best harvesting performance.
