Molecular Dynamic Simulation

Dynamical networks in tRNA:protein complexes

Multidisciplinary / Computer Simulation / Archaea / Bacteria / Protein Complex Detection / Protein Secondary Structure Prediction / Community Networks / Amino Acid Profile / aminoacyl-tRNA synthetase / Molecular Dynamic Simulation / Dynamic Networks / Nucleotides / Protein Secondary Structure Prediction / Community Networks / Amino Acid Profile / aminoacyl-tRNA synthetase / Molecular Dynamic Simulation / Dynamic Networks / Nucleotides

An examination of long-rod penetration in micro-scale using particles

Materials Engineering / Mechanical Engineering / Computer Simulation / Manufacturing Engineering / Materials Processing / Molecular Dynamic Simulation

Examining [2,2′-bipyridyl]-3,3′-diol as a possible DNA model base pair

Engineering / Biological Sciences / Proton Transfer / Steady state / Hydrogen Bond / CHEMICAL SCIENCES / Absorption Spectra / Molecular Dynamic Simulation / CHEMICAL SCIENCES / Absorption Spectra / Molecular Dynamic Simulation

Transfer coefficients for evaporation of a system with a Lennard-Jones long-range spline potential

Engineering / Thermodynamics / Heat and Mass Transfer / Kinetic Theory / Mathematical Sciences / Physical sciences / Long Range / Phase transition / Autonomic System / Molecular Dynamic Simulation / Physical sciences / Long Range / Phase transition / Autonomic System / Molecular Dynamic Simulation

Atom–bond pairwise additive representation for intermolecular potential energy surfaces

Thermodynamics / Technology / Kinetics / Quantum Theory / Chemical Physics / Complex System / Computer Simulation / Physical sciences / Methane / The / CHEMICAL SCIENCES / Hydrogen Bonding / Validation Studies / Binding Energy / Halogens / Reproducibility of Results / Benzene / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Conformation / Potential Energy Surface / Cations / Ab Initio Calculation / Force Field Analysis / Molecular Dynamic Simulation / Molecular Interactions / Perturbation Theory / Molecular Structure / Complex System / Computer Simulation / Physical sciences / Methane / The / CHEMICAL SCIENCES / Hydrogen Bonding / Validation Studies / Binding Energy / Halogens / Reproducibility of Results / Benzene / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Conformation / Potential Energy Surface / Cations / Ab Initio Calculation / Force Field Analysis / Molecular Dynamic Simulation / Molecular Interactions / Perturbation Theory / Molecular Structure

Exploring free-energy profiles through ion channels: Comparison on a test case

Numerical Simulation / Free Energy / Computational electronics / Steered Molecular Dynamics / Molecular Dynamic Simulation

EPR spin labelling studies of molecular dynamics in elastomer-silica composites

Diffusion Tensor Imaging / Silica / Van Der Waals / Molecular Dynamic Simulation

Data-parallel support for numerical irregular problems

Cognitive Science / Distributed Computing / Parallel Computing / Finite element method / Finite Element / Data Structure / Sparse Matrices / Data Distribution / Control Structure / Large classes / MD Simulation / Molecular Dynamic Simulation / Data Structure / Sparse Matrices / Data Distribution / Control Structure / Large classes / MD Simulation / Molecular Dynamic Simulation

Ground-state structures of superparamagnetic two-dimensional dusty plasma crystals

Engineering / Magnetic Materials / Dusty Plasma / Magnetic field / Mathematical Sciences / Physical sciences / Lattice Parameter / Electrostatic force / Molecular Dynamic Simulation / Physical sciences / Lattice Parameter / Electrostatic force / Molecular Dynamic Simulation

CO2–water supercritical mixtures: Test of a potential model against neutron diffraction data

Neutron Diffraction / Radial Distribution Function / Supercritical Fluid / Molecular Dynamic Simulation / Molecular liquids

Transport properties of a co-poly(amide-12-b-ethylene oxide) membrane: A comparative study between experimental and molecular modelling results

Engineering / Membrane Science / Monte Carlo / Comparative Study / Block Copolymer / Gas Separation / Transport Properties / Molecular Simulation / Molecular Modelling / Membrane / CHEMICAL SCIENCES / Experimental Data / Force Field Analysis / Molecular Dynamic Simulation / Monte Carlo Method / Gas Separation / Transport Properties / Molecular Simulation / Molecular Modelling / Membrane / CHEMICAL SCIENCES / Experimental Data / Force Field Analysis / Molecular Dynamic Simulation / Monte Carlo Method

Transfer coefficients for evaporation of a system with a Lennard-Jones long-range spline potential

Engineering / Thermodynamics / Heat and Mass Transfer / Kinetic Theory / Mathematical Sciences / Physical sciences / Long Range / Phase transition / Autonomic System / Molecular Dynamic Simulation / Physical sciences / Long Range / Phase transition / Autonomic System / Molecular Dynamic Simulation

Fast DNA sequencing via transverse electronic transport

Electrochemistry / Computer Aided Design / Multidisciplinary / DNA / Computer Simulation / Feasibility Studies / DNA sequence design / Electron Transport / Real Time / Human Genome / Electrodes / Molecular Dynamic Simulation / Biosensing Techniques / Nucleotides / Feasibility Studies / DNA sequence design / Electron Transport / Real Time / Human Genome / Electrodes / Molecular Dynamic Simulation / Biosensing Techniques / Nucleotides

Exploring free-energy profiles through ion channels: Comparison on a test case

Numerical Simulation / Free Energy / Computational electronics / Steered Molecular Dynamics / Molecular Dynamic Simulation

Major human γ-aminobutyrate transporter: In silico prediction of substrate efficacy

Molecular Dynamics / Homology Modeling / Crystal structure / Humans / Computer Simulation / Ligand Binding / Substrate Specificity / Protein Conformation / In Silico / Protein Binding / Antiepileptic Drug / Molecular Dynamic Simulation / Gamma-Aminobutyric Acid / Biochemistry and cell biology / Ligand Binding / Substrate Specificity / Protein Conformation / In Silico / Protein Binding / Antiepileptic Drug / Molecular Dynamic Simulation / Gamma-Aminobutyric Acid / Biochemistry and cell biology

An examination of long-rod penetration in micro-scale using particles

Materials Engineering / Mechanical Engineering / Computer Simulation / Manufacturing Engineering / Materials Processing / Molecular Dynamic Simulation

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