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Allgemeinbegriff

Molekulardynamik

Kinetische Theorie

Subject heading	Molekulardynamik
Definition	Methode zur Untersuchung des statistisch-mechanischen Verhaltens von molekularen Systemen mittels Computersimulation
Synonym	Moleküldynamik Molekulardynamische Computersimulation Molekulardynamische Simulation Molekulardynamische Berechnung Molekulardynamikmethode MD-Simulation
Broader term	Kinetische Theorie
Related	Direct simulation Monte-Carlo-Methode (verwandter Begriff)
Topic	Elementarteilchen, Kern-, Atom-, Molekularphysik Theoretische und Physikalische Chemie
Source	Römpp (9.Aufl.)
Record type	Allgemeinbegriff
GND-Identifier	4170370-4
Record ID	041703707
Topic of show all Analysis and extension of perturbation theories for modelling Helmholtz energies Applications of Neural Networks in Theory and Simulation of Slow Dynamics Automatic, scalable and transferable training of potentials : bulk and defect phase diagrams with ab initio accuracy Consistent modeling of electrostatic interactions in confined electrode systems : thermodynamic behavior and macroscopic properties from atomistic simulations Dissecting cleavage mechanisms in tensed collagen fibrils using reactive molecular dynamics simulations Exascale-ready molecular dynamics simulations with efficient algorithms for extreme core counts Experimental and molecular dynamics studies on protein aggregation at compressible interfaces From band gap engineering to molecular photochemistry: A computational study on functionalized two-dimensional materials From finite-size thermodynamics to grand canonical molecular dynamics Investigating Protein–DNA Complexes with Molecular Dynamics and Communication Networks Investigation of kinetics and pathways of ligand binding to [NiFe] hydrogenases using molecular dynamics simulation and machine learning models Methods development for site-specific investigation of biomolecular structure and dynamics with DNP-enhanced solid-state NMR Molecular dynamics simulations of molecules under confined geometry : from binary mixture to perfluorinated polyphile ; [kumulative Dissertation] Simulating collisional dust growth in protoplanetary disks : Combining discrete element and kinetic Monte Carlo methods Accurate Neural Network Potentials using Multiple Data Sources and Transfer Learning Advancing Density-Functional Methods for Simulating Low-Dimensional Materials from First Principles Advancing Molecularly Imprinted Polymer Nanoparticles for High-Mass Biomolecular Templates Analysis of Transport Properties of Dusty Plasmas Application of molecular dynamics simulations for deeper understanding of siRNA–nanoparticle formulations and their interactions in biological environments Atomic cluster expansion for quantum-accurate atomistic simulations of carbon and metal-carbide systems Atomic Scale Simulations for Liquid Metals and Alloys: Machine Learning Potentials and Feature Selection Atomic-scale insights on the surface transformation of spinel oxide nanoparticles during oxygen evolution reaction Atomic-Scale Simulation of keV Xenon Ion Irradiation-Induced Erosion in Spacecraft Electric Thruster Materials Atomistic modeling of functionalized nanoporous metals at electric potentials Atomistic modeling under external stimuli: from molecular systems to complex materials Atomistische Modellierungen von martensitischen Phasenumwandlungen AutoPas: Automated Dynamic Algorithm Selection for HPC Particle Simulations Combining experimental and theoretical approaches to investigate structure and dynamics in soft condensed matter Computer Simulations and Explanations in the Nanosciences : A Philosophical Study Computer Simulations of Ion- and Solvent Effects Constant pH Molecular Dynamics through λ-dynamics : Constant pH Molecular Dynamics through lambda-dynamics Density-based phase-field modeling of grain boundary segregation and structural transitions Developing a Reactive Molecular Simulation Method for Protein Mechanochemistry Development of an efficient charge equilibration method for nonlocal neural network potentials with applications in redox chemistry Effect of grain boundary atomic structure on shear coupled grain boundary motion in copper using atomistic simulation Friction of adsorption films with reproducible molecular dynamics From code to thermodynamics: a molecular simulation perspective Impacts of topological and molecular mass polydispersity on self-assembled polymeric micelles Improved combustion and pyrolysis reaction network exploration with reactive molecular dynamics Improved sampling techniques for the simulation of biocatalytic reaction mechanisms Investigation of charge and mass transport in ion-conducting solids by means of continuum and atomistic simulations Investigation of transport across vapor-liquid interfaces by molecular dynamics simulation Linking Experiments and Molecular Simulations: A Way to Accurate Dew-Point Densities Long-ranged stress correlations in viscoelastic liquids Modeling larger length and time scales in machine learning force fields Molecular dynamics simulations of ion permeation and gating in potassium channels Molecular dynamics simulations of polymer electrolytes in the bulk and at interfaces: methods and atomistic insights Molecular simulations of nanovesicles with a flip-flopping lipid species Molecules in the deep interior of giant planets Nonequilibrium MD study of protein allosteric communication Optimization of transferable force fields based on reduced order and surrogate models Pathway and system response elucidation in non-equilibrium molecular dynamics simulations Prediction of drug-protein binding kinetics Preparation and control of electronic wave packets in neutral molecules via an attosecond X-Ray pulse Probing the conformational space of biomolecules using large scale molecular dynamics simulation Quantum-Chemical Calculation of Biomolecular Two-Dimensional Infrared Spectra Revealing the binding mechanism of phosphates at the mineral-water interface : insights from QM/MM molecular dynamics simulations RNA-Protein Interactions in the Light of Conformational Switching Sampling of the multidimensional parameter space of grain boundary energies with atomistic simulations and statistical methods Simulation of Nonadiabatic Molecular Quantum Dynamics

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Katalog der Deutschen Nationalbibliothek

Molekulardynamik

Analysis and extension of perturbation theories for modelling Helmholtz energies

Applications of Neural Networks in Theory and Simulation of Slow Dynamics

Automatic, scalable and transferable training of potentials : bulk and defect phase diagrams with ab initio accuracy

Consistent modeling of electrostatic interactions in confined electrode systems : thermodynamic behavior and macroscopic properties from atomistic simulations

Dissecting cleavage mechanisms in tensed collagen fibrils using reactive molecular dynamics simulations

Exascale-ready molecular dynamics simulations with efficient algorithms for extreme core counts

Experimental and molecular dynamics studies on protein aggregation at compressible interfaces

From band gap engineering to molecular photochemistry: A computational study on functionalized two-dimensional materials

From finite-size thermodynamics to grand canonical molecular dynamics

Investigating Protein–DNA Complexes with Molecular Dynamics and Communication Networks

Investigation of kinetics and pathways of ligand binding to [NiFe] hydrogenases using molecular dynamics simulation and machine learning models

Methods development for site-specific investigation of biomolecular structure and dynamics with DNP-enhanced solid-state NMR

Molecular dynamics simulations of molecules under confined geometry : from binary mixture to perfluorinated polyphile ; [kumulative Dissertation]

Simulating collisional dust growth in protoplanetary disks : Combining discrete element and kinetic Monte Carlo methods

Accurate Neural Network Potentials using Multiple Data Sources and Transfer Learning

Advancing Density-Functional Methods for Simulating Low-Dimensional Materials from First Principles

Advancing Molecularly Imprinted Polymer Nanoparticles for High-Mass Biomolecular Templates

Analysis of Transport Properties of Dusty Plasmas

Application of molecular dynamics simulations for deeper understanding of siRNA–nanoparticle formulations and their interactions in biological environments

Atomic cluster expansion for quantum-accurate atomistic simulations of carbon and metal-carbide systems

Atomic Scale Simulations for Liquid Metals and Alloys: Machine Learning Potentials and Feature Selection

Atomic-scale insights on the surface transformation of spinel oxide nanoparticles during oxygen evolution reaction

Atomic-Scale Simulation of keV Xenon Ion Irradiation-Induced Erosion in Spacecraft Electric Thruster Materials

Atomistic modeling of functionalized nanoporous metals at electric potentials

Atomistic modeling under external stimuli: from molecular systems to complex materials

Atomistische Modellierungen von martensitischen Phasenumwandlungen

AutoPas: Automated Dynamic Algorithm Selection for HPC Particle Simulations

Combining experimental and theoretical approaches to investigate structure and dynamics in soft condensed matter

Computer Simulations and Explanations in the Nanosciences : A Philosophical Study

Computer Simulations of Ion- and Solvent Effects

Constant pH Molecular Dynamics through λ-dynamics : Constant pH Molecular Dynamics through lambda-dynamics

Density-based phase-field modeling of grain boundary segregation and structural transitions

Developing a Reactive Molecular Simulation Method for Protein Mechanochemistry

Development of an efficient charge equilibration method for nonlocal neural network potentials with applications in redox chemistry

Effect of grain boundary atomic structure on shear coupled grain boundary motion in copper using atomistic simulation

Friction of adsorption films with reproducible molecular dynamics

From code to thermodynamics: a molecular simulation perspective

Impacts of topological and molecular mass polydispersity on self-assembled polymeric micelles

Improved combustion and pyrolysis reaction network exploration with reactive molecular dynamics

Improved sampling techniques for the simulation of biocatalytic reaction mechanisms

Investigation of charge and mass transport in ion-conducting solids by means of continuum and atomistic simulations

Investigation of transport across vapor-liquid interfaces by molecular dynamics simulation

Linking Experiments and Molecular Simulations: A Way to Accurate Dew-Point Densities

Long-ranged stress correlations in viscoelastic liquids

Modeling larger length and time scales in machine learning force fields

Molecular dynamics simulations of ion permeation and gating in potassium channels

Molecular dynamics simulations of polymer electrolytes in the bulk and at interfaces: methods and atomistic insights

Molecular simulations of nanovesicles with a flip-flopping lipid species

Molecules in the deep interior of giant planets

Nonequilibrium MD study of protein allosteric communication

Optimization of transferable force fields based on reduced order and surrogate models

Pathway and system response elucidation in non-equilibrium molecular dynamics simulations

Prediction of drug-protein binding kinetics

Preparation and control of electronic wave packets in neutral molecules via an attosecond X-Ray pulse

Probing the conformational space of biomolecules using large scale molecular dynamics simulation

Quantum-Chemical Calculation of Biomolecular Two-Dimensional Infrared Spectra

Revealing the binding mechanism of phosphates at the mineral-water interface : insights from QM/MM molecular dynamics simulations

RNA-Protein Interactions in the Light of Conformational Switching

Sampling of the multidimensional parameter space of grain boundary energies with atomistic simulations and statistical methods

Simulation of Nonadiabatic Molecular Quantum Dynamics