Khan, A I; Navid, I A, Noshin, M; Uddin, H M A; Hossain, F F; Subrina, Samia; Equilibrium molecular dynamics (MD) simulation study of thermal conductivity of graphene nanoribbon: A comparative study on MD potentials. Electronics 2015, 4, 1109-1124....
Equilibrium Molecular Dynamics (MD) Simulation Study of Thermal Conductivity of Graphene Nanoribbon: A Comparative Study on MD Potentials 来自 ProQuest 喜欢 0 阅读量: 51 作者: Khan,Asir Intisar 1,Navid,Ishtiaque Ahmed 1,Noshin,Maliha 1,Ahsan Uddin,H. M. 1,Hossain,Fahim Ferdous 1,Subrina,...
(1.College of Science,National University of Defense Technology,Changsha,410073,Hunan,China;2.College of Op-toelectric Science and Engineering,National University of Defense Technology,Changsha,410073,Hunan,China)Abstract:Equilibrium MD simulation is amethod to investigate the evolution of an initial ...
In the present work using molecular dynamics (MD) simulation method we investigate the dynamical and structural behavior of CaTiO3 perovskite at normal pressure and temperature conditions. The MD calculations were performed on a system of 16,000 particles (3200Ca + 3200Ti + 96,00O), initially ...
For better sampling, 8 independent non-equilibrium MD simulation trajectories were conducted for each inhibitor-CHK1 complex starting with the same initial crystal structure but different random velocities. The cantilever spring constant was k = 600 kJ/mol/nm2, and pulling speed was v = 0.005 nm...
By leveraging novel training methods and vast data of protein structures, over 200 milliseconds of MD simulation, and experimental protein stabilities, BioEmu’s protein ensembles represent equilibrium in a range of challenging and practically relevant metrics. Qualitatively, ...
Structural and dynamic differences of the estrogen receptor DNA-binding domain, binding as a dimer and as a monomer to DNA: molecular dynamics simulation s... Molecular dynamics (MD) simulations of the estrogen receptor DNA-binding domain (ERDBD) as a dimer in complex with its DNA response el...
By leveraging novel training methods and vast data of protein structures, over 200 milliseconds of MD simulation, and experimental protein stabilities, BioEmu’s protein ensembles represent equilibrium in a range of challenging and practically relevant metrics. Qualitatively, BioEmu samples many ...
New non-equilibrium molecular-dynamics (MD) simulation methods are used to obtain the specific heats, thermal conductivities, bulk moduli and bulk viscosities of Lennard-Jones (LJ) and soft-sphere (SS) fluids in the range 0.7 T* 蟻* Cv a... David,M.,Heyes - 《Journal of the Chemical So...
Molecular dynamics Molecular simulation Additives Boundary 1. Introduction The requirement to reduce the energy consumption and thus CO2 emissions from engineering systems has resulted in a general lowering of lubricant viscosity in order to minimise hydrodynamic friction losses. However, this means that an...