搜索结果: 1-15 共查到“molecular dynamics”相关记录59条 . 查询时间(0.375 秒)
Computer-Aided Polymer Design: Integrating Group Contribution and Molecular Dynamics
Polymer Design Integrating Group Contribution Molecular Dynamics
2023/6/19
Polymers are widely used to manufacture many chemical products. Often, polymers are designed by trial-and-error, which is expensive and time-consuming. In this work, a new optimization-based computer-...
The dynamic conformational cycle of the group I chaperonin C-termini revealed via molecular dynamics simulation.
dynamic conformational cycle group I chaperonin C-termini revealed molecular dynamics simulation.
2015/12/11
Chaperonins are large ring shaped oligomers that facilitate protein folding by encapsulation within a central cavity. All chaperonins possess flexible C-termini which protrude from the equatorial doma...
Molecular Dynamics Simulations of the Mechanical Deformation Behavior of Face-Centered Cubic Metallic Nanowires
LAMMPS fcc deformation behavior mechanical properties
2015/1/12
Nanoscale materials have become an active area of research due to the enhanced mechanical properties of the nanomaterials in comparison to their respective bulk materials. The effect that the size and...
Molecular-dynamics Simulations of Stacking-fault-induced Dislocation Annihilation in Pre-strained Ultrathin Single-crystalline Copper Films
Molecular dynamics dynamic deformation metal structure
2014/12/19
We report results of large-scale molecular-dynamics (MD) simulations of dynamic deformation under biaxial tensile strain of pre-strained single-crystalline nanometerscale- thick face-centered cubic (f...
Analysis of the Time Reversible Born-Oppenheimer Molecular Dynamics
Ab initio molecular dynamics self-consistent field iteration time reversibility
2014/9/26
We analyze the time reversible Born-Oppenheimer molecular dynamics
(TRBOMD) scheme, which preserves the time reversibility of the Born-Oppenheimer
molecular dynamics even with non-convergent self-co...
Multiscale QM/MM Molecular Dynamics Study on the First Steps of Guanine-Damage by Free Hydroxyl Radicals in Solution
Multiscale QM/MM Molecular Dynamics the First Steps Guanine-Damage Free Hydroxyl Radicals Solution
2012/2/28
Understanding the damage of DNA bases from hydrogen abstraction by free OH radicals is of particular importance to reveal the effect of hydroxyl radicals produced by the secondary effect of radiation....
Multiscale QM/MM Molecular Dynamics Study on the First Steps of Guanine-Damage by Free Hydroxyl Radicals in Solution
Multiscale QM/MM Molecular Dynamics Study First Steps Guanine-Damage Free Hydroxyl Radicals Solution
2012/2/29
Understanding the damage of DNA bases from hydrogen abstraction by free OH radicals is of particular importance to reveal the effect of hydroxyl radicals produced by the secondary effect of radiation....
Hypervelocity Impact of the Icy Droplet on Al Shell at Nanoscale: A Molecular Dynamics Probe
hypervelocity impact molecular dynamics debris cloud icy droplet
2012/9/24
Large-scale molecular dynamics (MD) simulations are conducted to investigate the hypervelocity impact of the icy droplet on spacecraft Al shell at the atom ic level. The velocity of the droplet is se...
All-atom Molecular Dynamics Simulationsand NMR Spectroscopy Study on Interactions and Structures in N-Glycylglycine Aqueous Solution
All-atom simulation Temperature-dependent NMR N-glycylglycine aqueous solution Hydrogen bond
2012/4/5
All-atom molecular dynamics (MD) simulation and the NMR spectra are used to investi-gate the interactions in N-glycylglycine aqueous solution. Different types of atoms exhibit different capability in ...
On the Scaling of Langevin and Molecular Dynamics Persistence Times of Non-Homogeneous Fluids
Molecular Dynamics Langevin Equation Diffusion constant Mean Exit Time mean first passage time persistence probability
2011/8/18
Abstract: The solution of the Langevin equation of an anisotropic fluid [Colmenares P. J; L\'opez F. and Olivares-Rivas W., Phys. Rev E. 2009, 80061123] allowed the evaluation of the position dependen...
Atomistic Molecular Dynamics Simulations of Shock Compressed Quartz
Shock wave Molecular Dynamics BKS potential Quartz
2011/8/4
Abstract: Atomistic non-equilibrium molecular dynamics (NEMD) simulations of shock wave compression of quartz have been performed using the so-called BKS semi-empirical potential of van Beest, Kramer ...
Molecular dynamics simulation of the recrystallization of amorphous Si layers: Comprehensive study of the dependence of the recrystallization velocity on the interatomic potential
Molecular dynamics simulation amorphous Si layers the recrystallization velocity
2011/8/3
Abstract: The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with t...
Evaluation of Phonon-level Density of UO2 by Molecular Dynamics Simulation
Molecular dynamics Phonon-level density Velocity auto-correlation function Uranium dioxide
2012/4/5
Molecular dynamics calculation of UO2 in a wide temperature range are presented and dis-cussed. The calculated lattice parameters, mean square displacements, and dynamic prop-erty of phonon-level dens...
Solid phase epitaxy amorphous silicon re-growth: some insight from empirical molecular dynamics simulation
Nucleation and growth Theory and models of film growth
2011/9/1
The modelling of interface migration and the associated diffusion mechanisms at the nanoscale level is a challenging issue. For many technological applications ranging from nanoelectronic devices to s...
Glycine in aerosol water droplets: a critical assessment of Köhler theory by predicting surface tension from molecular dynamics simulations
Glycine aerosol water Kö hler theory surface tension molecular dynamics simulations
2011/1/20
Aerosol particles in the atmosphere are important participants in the formation of cloud droplets and have significant impact on cloud albedo and global climate. According to the Köhler theory wh...