molecular dynamics

Large number of defects can be produced by the neutron irradiation damage shown in the results of Molecular Dynamics simulation.

In recent years, molecular dynamics (MD) simulation has been used in Geophysics step by step.

Fluorescence correlation spectroscopy (FCS) is a single-molecule fluorescence technique used to monitor molecular dynamics.

In this work, the strength of single crystal Cu under different pressure is investigated by means of Molecular Dynamics simulation.

In this study, the chiral selectivity of arginase was investigated by means of molecular dynamics and molecular docking.

The evolution of preexisting nano-voids in single crystal copper is investigated by means of molecular dynamics (MD) simulations.

The main contents include homology modeling, molecular docking, molecular dynamics simulation.

This thesis, firstly, discusses principle and realization methods of classical molecular dynamics simulation.

The background, current research status and problems of molecular dynamics ( MD )study on thermal conductivity are reviewed and analyzed.

For the small clusters, the results calculated using the molecular dynamics simulation may depend on the initial velocity distribution.

Furthermore, the hydrogen adsorption behavior in carbon nanotubes was simulated using GCMC molecular dynamics method.

The computer simulation was performed in the potassium nitrate electrolyte solution using molecular dynamics method.

Nonequilibrim molecular dynamics (NEMD) was used to simulate the boundary slip phenomenon of microchannel with lotus effect .

This review will outline the recent progress in flexible docking and focus on the molecular dynamics simulation techniques.

Nonequilibrium molecular dynamics simulation method is used to calculate the thermal conductivity of Si nanowires.

This thesis contains two parts. The first part is the molecular dynamics simulation of Magnesium-Montmorillonite hydrates.

There is no any report on the study of diffusion behaviour of Mg-Al diffusion system using Molecular Dynamics simulations.

Filmwise condensation of argon vapor on a platinum surface was studied with molecular dynamics simulation method.

The adsorption of a polyethylene (PE) chain on two kinds of carbon nanotubes (CNTs) was studied by classic molecular dynamics simulation.

The Cu nanoclusters with atom number of 13-1055 have been studied by molecular dynamics simulation method.

The molecular dynamics (MD) method was used to study the stabilities and assembly mechanisms of these helices at different temperatures.

In order to get more reliable results, equilibrium molecular dynamics (EMD) method was applied.

A molecular dynamics simulation code is used to study the structures and dynamic behavior of a two-dimensional YUKAWA system.

Molecular dynamics simulation was applied to study the instability and rupture process of ultra-thin water films on a solid substrate.

Molecular Dynamics Simulation of Single Polymer Chain Interpenetrating into a Two-chain Condensed Coils

Study of molecular dynamics simulations on the relation between small protein native structure and its folding rate

Molecular Dynamics Simulation of the Corrosion Inhibition Mechanism of Copper by Benzotriazole and Its Carboxylate Derivatives

Effect of an external electric field on liquid water using molecular dynamics simulation with a flexible potential

Molecular Dynamics Simulation of Extension for Copper Nanorod and Its Description With the Finite Deformation Formulation

Molecular Dynamics Simulation Study of Hydrogen Storage in Heterojunction Carbon Nanotubes

Molecular Dynamics Simulation of the Bending of a Single Crystalline Nano-copper Cantilever Beam with Holes

Molecular dynamics simulation of the diffusion bonding and tensile behavior of a Cu-Al interface

Molecular dynamics simulation on the out-of plane thermal conductivity of single-crystal silicon thin films

Diffusion of Oligomeric Penetrants in Rubbery Polymer Matrixes A Study of Simulation of Molecular Dynamics

Molecular dynamics study of interfacial slip behavior of ultrathin lubricating films

Molecular Dynamics Study of Melting and Solidification of Nanometer Copper Clusters

Molecular dynamics simulation of the influence of lattice mismatch on cross-plane superlattice thermal conductivity

First-principle molecular dynamics study of clusters: optimum valence bond scheme

Study of short-range potential molecular dynamics parallel computation

Tight-binding molecular-dynamics study of melting behaviour of small silicon clusters

Molecular dynamics simulation of the uniaxial tensile deformation of nanocrystalline copper

Molecular Thermodynamics Model and Molecular Dynamics Simulation of Polyampholyte Solutions

Molecular Dynamics Study of Water Molecules Confined in Carbon Nanotubes with Different Helicity

Molecular dynamics simulation of stress-induced crystallization behavior during indentation for metallic glass

Nonequilibrium molecular dynamics simulation of the thermal conductivity of crystals film

The transformation of conformation on protein solution adsorption on solid interface using molecular dynamics simulation

Molecular Dynamics Study of Dynamic Contact and Separation Between Tip and Disk Surface

Molecular dynamics simulation of microstructures and mechanical properties of nanocrystalline Ni

Molecular Dynamics Study of Antiscaling Mechanism of Polymers

Molecular dynamics simulation for thermophysical parameters of sodium chloride solids at high temperature and high pressure

Magnetic-field-induced Alignment of Metal Nanoparticles in Polymer Experiments and Molecular Dynamics Simulation

Molecular Dynamics Simulation of Tensile Deformation of Single Crystal Aluminum Microstructure

Molecular dynamics simulation of thermal conductivity of single-wall carbon nanotubes with different structures

Molecular dynamics simulation of structural and dynamic properties of methanol under influence of external electric field

Molecular dynamics simulation of the melting behavior of shell-symmetric palladium clusters

Study on Empirical Potential Energy Function of Molecular Dynamics Simulations for Carbon Nanotubes

Computer simulation for thermal conductivity of copper thin film with homogenous non-equilibrium molecular dynamics

Molecular dynamics simulation on microstructure of nanocrystalline copper

Microstructure and Diffusive Properties of Methanol and Water Mixtures by Molecular Dynamics Simulations

Molecular Dynamics Simulation Study on Condensation Coefficients of Different Potential Models for Water

Molecular dynamics simulation of the growth and structural properties of ultra-thin diamond-like carbon films

Application of molecular dynamics in studying microstructure and diffusion coefficients of liquids

Molecular Dynamics Simulation of Uniaxial Tensile Deformation and Shear Deformation for Nano-Bicrystal Copper

Molecular Dynamics Simulation and Its Application in the Materials Science

Study of thermal conduction of carbon nanotube by molecular dynamics

Distributed Grid Computing Framework and Application in Molecular Dynamics Simulation

Molecular Dynamics Simulation of Interaction between Water-Soluble Polymers and Anhydrite Crystal

Molecular Dynamics Simulation of the Structure Transformation before and after Ni Melting

Molecular Dynamics Simulation of Cu with a Hole Under Minus Static Pressures

Research of Optimization and Parallelization for Molecular Dynamics Simulation

Research on molecular dynamics simulations on hydrogen storage in carbon nanotubes with topological defects

The adsorption behaviors of succinimide dispersants on pseudo-soot surface by molecular dynamics simulation

Molecular Dynamics Simulation of Young's Modulus and Solubility Parameter of Azide Thermoplastic Elastomers

Molecular Dynamics Simulation of the Mechanical Properties of Bio-molecules Adsorption on Ni Nano-film

Simulation of the Energy Dissipation Mechanisms in Multiwall Carbon Nanotube Oscillators with Molecular Dynamics

Molecular dynamics simulation of methane hydrate dissociation by thermal stimulation

Model Construction of Molecular Dynamics Calculation for Gas Membrane Separation Processes

Phase Transition Temperatures of Side Chain Liquid Crystal Polymer from Molecular Dynamics Simulation

Molecular dynamics simulation of crystallization in solution by the action of magnetic fields

Non-equilibrium Molecular Dynamics Simulation on Pure Gas Permeability Through Carbon Membranes

Molecular Dynamics Simulations of the Variation of Structure and Energy in the Solidification of Liquid Au

Molecular Dynamics Simulation on Vacancy-interstitial Annihilation in Silicon

Calculation of Solubility Parameters of Organic Solvents by Molecular Dynamics Simulation

Molecular dynamics simulation of the correlation between the viscosity and structure of liquid metal

Mechanism of Material Removal and Surface Generation by Molecular Dynamics Analysis in Abrasive Processes

Molecular Dynamics Simulation of Intermediate Nanocrystal Regime of Au During the Process of Solidification

Methods and applications of conformational flooding molecular dynamics

Molecular Dynamics Simulation on Buckling Behavior of Carbon Nanotubes Under Axial Compression

Tight-binding Molecular Dynamics Simulations: the Structure and Stability of Silicon Nanotubes

Molecular dynamics simulation of formation of silicon nanoparticles on surfaces of carbon nanotubes

Molecular Dynamics Simulation of Protein Conformation Transition in Solution

Molecular dynamics simulation of monocrystalline nickel nano-wire under uniaxial tension

Molecular Dynamics Simulation for Diffusion Coefficients of Gases in Supercritical Water

Molecular Dynamics Simulation of Molecular Deposition Film Subject to Nano-indentation Test

Studies on the Synthesis and Molecular Dynamics Simulation of Dendrimers Containing Amino Acids and Peptides

Influence of the Fluctuation on the Property of the Interface in Molecular Dynamics Simulation

Molecular Dynamics Simulation Studies: Diffusion of Oligomers in High Molecular Weight Matrix

Molecular dynamics simulation of ultrashort laser induced back-surface spallation in metallic film

Molecular Dynamics Simulation and the Application in Biological Macromolecules

Molecular Dynamics Simulations and Free Energy Calculation on Glutamine-binding Protein

Structure Characteristic of Amorphous BCN System by Molecular Dynamics Simulation

Molecular Dynamics Simulation of Tensile Mechanical Properties of Nano-single Crystal Copper

Structural studies on molten rare earth chloride with molecular dynamics computer simulation

Development of Molecular Dynamics Simulation Software Applied to Carbon Nanotube

Study on the Relation Between the Melting Temperature and the Cohesive Energy of Pb Nanofilms by Molecular Dynamics Simulation

Molecular Dynamics Study of Water Molecules Confined in Parallel Si plates

Molecular dynamics simulations of crack propagating along different orients in silicon

Molecular dynamics simulation of tensile deformation behavior at nanometer scale

Molecular dynamics studies on vacancy-interstitial annihilation in silicon

Molecular Dynamics Simulation for Atomic Structure and Properties of Nanocrystal of Silver;

Molecular dynamics simulation of tensile mechanical properties of nano-single crystal argon

Molecular dynamics study on secondary structure changes of peptide sample irradiated with MeV protons

Diffusivity of liquid confined in slit porous media parallel molecular dynamics simulation study

Molecular dynamics simulation of conformations of tetrandrine

Molecular Dynamics Simulation of Elastic Coefficients of Aluminum under High Pressure

Molecular Dynamics Simulation of Single-chain Polystyrene Adsorbed on the Graphite Surface

Molecular dynamics simulation for failure process of monocrystalline nickel film under tensile stress

Molecular dynamics simulations on solid-liquid phase behavior of charged colloidal systems

Accelerated quantum chemical molecular dynamics method

Molecular dynamics simulation of motion of single-walled carbon nanotubes on graphite substrate

Molecular dynamics simulation of micro particle ejection from a shock-impacted metal surface

Molecular Dynamics Simulation of Dense Carbon Dioxide Fluid in Montmorillonite Pores

Generation of composite propellant filler packing model by molecular dynamics method

Molecular dynamics simulation of radiation effects in Al foil irradiated by femtosecond laser beams

Molecular dynamics simulation of void growth in single crystal copper under uniaxial impacting

The Domain Structure, Molecular Dynamics and Interaction of Several Polymers Studied by Solid State NMR

Molecular dynamics calculation of macroscopic properties for precious metal Au

Molecular Dynamics Studies on Structure and Characteristics of Silver Clusters

Molecular dynamics simulations of the nano -scale thin film lubrication

Molecular dynamics simulation of strain rate effect on stress induced crystallization for metallic glass Cu

Molecular Dynamics Research on High Temperature Thermo-stability of Carbon Nanotube

Methods in conjunction with density functional and molecular dynamics in drug molecule design

Analysis of Factors Affecting the Thermal Conductivity of Superlattice Using the Molecular Dynamics Simulation Method

Molecular Dynamics Simulation of Solubility Parameter of Azide Binders and Nitrate Ester

Molecular Dynamics Simulation of Phenol Solutions at High Temperatures and High Pressure

Molecular Dynamics Study of the Structure of Calcium Aluminate Melts

Research on Mechanical Properties of Carbon Nanotube Using Molecular Dynamics

Study on rare-gas atoms injection into defective carbon nanotube by molecular dynamics simulation

Molecular dynamics simulations of physical vapor deposition

Conditions for formation of misfit dislocation in epitaxial films-a molecular dynamics study

Studies on Diffusion Behavior of Simple Fluid in Micropores by Molecular Dynamics Simulation

Continuum analysis and molecular dynamics simulation of crack initiation in nano nickel slab

A Mechanism Investigation of Core Melting in Nuclear Reactor Using Molecular Dynamics Method

Molecular Dynamics Simulation to Diffusive Properties of Nano-Single Crystal Argon

Molecular dynamics simulation of amino acid diffusion coefficient

Molecular Dynamics Simulations on Compression Behavior of Anatase

Molecular Dynamics Simulations of the Heating and Melting Processes of Metal Cu

Molecular dynamics of the mechanism of ultrashort laser ablation of metals

Developments of molecular dynamics simulation of crack initiation and growth

Molecular Dynamics Simulation of the Hydrated Magnesium Ion

Amylose Structure with Molecular Dynamics Simulation

Molecular Dynamics Simulation of Gas Solubility in Room Temperature Ionic Liquids

Aggregation of Anchored Polymer Chain on Surface by Molecular Dynamics Simulation

Development of non-equilibrium molecular dynamics simulation of gas separation through carbon membranes

Freezing of Ni nanowires investigated by molecular dynamics simulation

Molecular Dynamics Simulation of Boron Implantation into Diamond

Tight-binding Molecular Dynamics Simulation of Small Linear Carbon Clusters

Molecular dynamics simulation of thermal conductivity of thin diamond films

The Advance of Molecular Dynamics Simulation for Mechanical Behavior of Micro Machine

The Calculation of Discrete Potential Function: A Fast Molecular Dynamics Method

Molecular Dynamics Simulation on Solidification Process of n-hexadecane Systems

Molecular dynamics simulation of thermal conductivity of Si nanowires

Molecular dynamics simulation of bending crack initiation and growth of single crystal Cu

Wettability of Surface with Nano-structures Studied by Using Molecular Dynamics Simulation

Molecular dynamics analysis of argon atom indentation on crystal substrate

Molecular Dynamics Simulation and Application in the Research of Metal Melt Structure

Molecular Dynamics Simulation of Inhibiting Effects on Natural Gas Hydrate

Molecular Dynamics Simulations of Protein Folding Pathway

Molecular Dynamics Simulation on Phase Separation of Polymer Blend Systems

Molecular Dynamics Simulation of Thermal Response Process of Near-Field Thermal Storage System

Study on the influence of substitutional impurity on the stability of noble metal (111) surfaces by molecular dynamics simulation

Molecular Dynamics Simulation of the Single Vacancy in Diamond

Molecular Dynamics Simulation of the Stretching Process of Silicon Nano-Rods

Molecular dynamics simulation and study on some related topics of phase change heat transfer

Analogue of Plant Cell Distorted and Molecular Dynamics in High Electrostatic Field

Molecular Dynamics Simulations of Low Index Surfaces Melting Behaviors for Metal Cu

Ab initio Molecular Dynamics Study on Polarization Property of Selected Perovskite Structure Crystals

Molecular Dynamics Method of Scattering of the Xenon Atom from the Platinum Surface

Study on the Stability of Insulin Hexamer in Solution by Molecular Dynamics Simulations

Molecular dynamics simulations of nano-scale interfacial friction in MEMS

Molecular dynamics simulation of water from ambient to supercritical conditions

Molecular Dynamics Simulation for the Pressure Effect on Elastic Properties of Au

Tight-binding Molecular Dynamics Simulation of Carbon Clusters

Molecular dynamics simulation of anharmonic effects for low Miller index surfaces of Ag

Liquid-Solid Transition and Crystal Growth of Metal Cu by Molecular Dynamics Simulation

Molecular dynamics simulation for the formation of diamond film

Molecular dynamics simulation of the pressure effect on the formation of glassy Cu

Molecular Dynamics Study on Size Dependence of Cohesive Energy of Al Nanoparticles

Molecular dynamics simulation on bending behaviour of metal nanorod

Shock-induced phase transformations of iron from molecular dynamics

Formation and Crystallization of Ti-Al Alloy by Molecular Dynamics Simulation

Molecular dynamics simulation of thermal conductivity of argon thin film

Molecular Dynamics Simulations of Solidification of Liquid Ag

Molecular dynamics simulations of nano-scale sliding friction

The Application of Molecular Dynamics Simulation to Ultraprecision Machining

The molecular dynamics simulation of the effect of channel width on two-dimensional granular flow

Molecular Dynamics Simulation of Confined Polymer Melts

Flexible docking by molecular dynamics simulation

Molecular dynamics simulations of low-energy Pt cluster deposition

Molecular Dynamics Simulation of High-pressure Phase Transition in Iron

Molecular Dynamics Simulation of Water Molecules Confined in Carbon Nanotubes

Molecular dynamics simulation of failure process of nano aluminum wire under axial tension

Molecular Dynamics Studies of Capillary Phase-transition in the Slit Carbon Pores

Molecular Dynamics Simulation on the Thermal Conductivity of AlN thin films

Molecular Dynamics Simulation of Storage Hydrogen in Hydrate

Molecular Dynamics Simulation of Shock Wave Compression of Copper

Overview of Molecular Dynamics Simulation in SiC Ceramic Material

The Basic Principles and Methods of Molecular Dynamics Simulation

Molecular dynamics simulation for DMA aqueous solution

An Overview on Classical Molecular Dynamics Simulation

Molecular dynamics simulation of strain effects on surface melting for metal Cu

Molecular Dynamics Simulation of Carbon Nanotube

Molecular Dynamics Simulation of Size Dependent Cohesive Energy and Lattice Parameter of Pb Nanofilms

Calculations of Free Energies Based on the Combination of Molecular Dynamics Simulations and Continuum Solvation Model

Multi-million Particle Molecular Dynamics Simulation on MPP

Molecular dynamics simulation of properties of solvent in gel network

The effect of urea on the conformational transition of protein in aqueous by molecular dynamics simulations

Molecular Dynamics Simulation of Ni Cluster Depositing on Cu Surface in Cold Spray

Nano-Vibration Cutting Process of Single Crystal Silicon by Molecular Dynamics

Application of Molecular Dynamics on Material Science

Research on Parallel Algorithms of Molecular Dynamics

Nucleation Process of Martensite Studied by Molecular Dynamics

Molecular Dynamics Method for Simulating Diffusivities

Molecular Dynamics Simulation of Gd Adatom Diffusion on Cu Low Index Surfaces

Molecular Dynamics Simulation on the Growth Properties of DLC Films

Molecular dynamics research on density maximum and related properties of water

The Simulation of Molecular Dynamics in Materials Science

The molecular dynamics simulation of an atomic-scale memory based on the double steady-states

Molecular Dynamics Simulation of Micro Cutting Process of Abrasive Wear

The molecular dynamics simulation of cooled liquid Cu by FS potential model

Molecular Dynamics on Parallel Computers

Molecular Dynamics Simulation of Electroosmotic Flow in Nanotubes

Structures of small carbon clusters from ab initio molecular dynamics simulations

The vacancy diffusion near diamond (001) surface by molecular dynamics simulation

Molecular Dynamics Studies on Structural Changes of Water Clusters

Study on Molecular Dynamics Simulation System of Nano-Langmuir-Blodgett Film

Molecular dynamics methods in drug molecule design

Analysis on Molecular Dynamics in Micro-cutting Process

Microscopic structure of liquid methanol: a molecular dynamics simulation

Correlation times in molecular dynamics

Molecular dynamics simulation on internal energy of water in magnetic field

Advances in the Study of Laser Ablation Mechanisms by Molecular Dynamics Method

Molecular dynamics simulations of melting behavior of (001) plane of niobium and tungsten

A molecular dynamics study on lubricant perfluoropolyether in hard disk driver

Method of ab initio molecular dynamics and its applications

Molecular Dynamics Simulation of the Process of Growth of Ag Film on Cu Surface

China-France Workshop on Molecular Dynamics

A Molecular Dynamics Study on the Melting of Silver Nanowires

A new molecular model for main-chain liquid crystalline polymers based on molecular dynamics simulations

Molecular Dynamics Simulation of Calix[4]pyrrole in Different Solutions