https://gpumd.org/
GPUMD – Graphics Processing Units Molecular Dynamics — GPUMD documentation
graphics processingmolecular dynamicsgpumdunitsdocumentation
https://scienmag.com/tag/molecular-dynamics-simulations-for-drug-design/
molecular dynamics simulations for drug design | Science
molecular dynamicsdrug designsimulationsscience
https://pure.nwpu.edu.cn/en/publications/molecular-dynamics-prediction-and-experimental-evidence-for-densi/
Molecular dynamics prediction and experimental evidence for density of normal and metastable liquid...
molecular dynamics
https://cbirt.net/revolutionizing-molecular-dynamics-analysis-with-viamd/
Revolutionizing Molecular Dynamics Analysis with VIAMD: A Unified Approach to Visualization,...
Dec 6, 2023 - VIAMD is an interactive analysis tool for visualization, property calculation, and synergistic analysis in molecular dynamics
molecular dynamicsrevolutionizinganalysis
https://cordis.europa.eu/project/id/101094651/it
Molecular Dynamics Data Bank. The European Repository for Biosimulation Data | MDDB | Progetto |...
After decades of development and a Nobel prize, Molecular Dynamics (MD) has reached maturity. It is no longer an exotic technique used by a small group of...
molecular dynamicsdata bankthe european
https://collaborate.umb.edu/en/publications/ab-initio-molecular-dynamics-simulation-of-liquid-alloys/
Ab initio molecular-dynamics simulation of liquid alloys - University of Massachusetts Boston
molecular dynamics simulationab initio
https://www.lmp.uni-saarland.de/index.php/2006/07/22/piezoelectric-coefficients-by-molecular-dynamics-simulations-in-the-constant-stress-ensemble-a-case-study-of-quartz/
Piezoelectric coefficients by molecular dynamics simulations in the constant stress ensemble: A...
molecular dynamics
https://vasp.at/forum/viewtopic.php?t=11935
Constant-pressure molecular dynamics in VASP.5.3.2 - VASP Forum
constant pressuremolecular dynamicsvaspforum
https://research.mpu.edu.mo/en/publications/molecular-dynamics-simulations-and-novel-drug-discovery/
Molecular dynamics simulations and novel drug discovery - Macao Polytechnic University
molecular dynamicsdrug discoverysimulationsnovelmacao
https://gganbumarketplace.com/machine-learning/jit-and-torchscript-for-molecular-dynamics/embed/
JIT and TorchScript for Molecular Dynamics | gganbu marketplace
molecular dynamicsjittorchscriptmarketplace
https://discovery.researcher.life/article/a-multiscale-molecular-dynamics-method-for-isothermal-dynamic-problems-using-the-seamless-heterogeneous-multiscale-method/9495314b28fc38148e49f0ddd7f5dd02
A multiscale molecular dynamics method for isothermal dynamic problems using the seamless...
Article on A multiscale molecular dynamics method for isothermal dynamic problems using the seamless heterogeneous multiscale method, published in Computer...
molecular dynamics
https://bronjo.com/event/webinar-cellular-and-molecular-dynamics-of-lung-injury-and-repair/
[Webinar] Cellular and Molecular Dynamics of Lung Injury and Repair | Bronjo Medi
Dec 15, 2025 - Zachary Saracino received his B.S. in Biochemistry in 2022 and his M.S. in Molecular and Cell Biology in 2023. He joined the Chioccioli
molecular dynamicslung injurywebinarcellular
https://collaborate.princeton.edu/en/publications/molecular-dynamics-simulations-of-mach-cones-in-two-dimensional-y/fingerprints/?sortBy=alphabetically
Molecular dynamics simulations of mach cones in two-dimensional Yukawa crystals - Fingerprint -...
molecular dynamics
https://ricerca.sns.it/handle/11384/59391
Towards the Supramolecular Structure of Collagen: a Molecular Dynamics Approach
molecular dynamicstowardsstructurecollagenapproach
https://nrc-publications.canada.ca/eng/view/object/?id=39424653-bac3-4d57-ba32-0eb29c7f4f4e
Molecular dynamics simulations of the melting of aluminum nanoparticles - NRC Publications Archive...
Molecular dynamics simulations of the melting of aluminum nanoparticles
molecular dynamicsof thesimulations
https://biosoft.com/tutorials/gromos-tutorial
GROMOS Tutorial - From Installation to Molecular Dynamics - BioSoft
Learn how to use GROMOS for molecular dynamics simulations, including installation, configuration, and basic operations
molecular dynamicstutorialinstallationbiosoft
https://skoge.folk.ntnu.no/prost/proceedings/aiche-2006/data/papers/P76039.HTM
685b Quantum Molecular Dynamics Simulations of the Ald of Hfo2
molecular dynamicsof thequantumsimulationsald
https://gmd.ceitec.cz/
GROMACS MetaDump - FAIR Metadata Tool for Molecular Dynamics Simulations
GROMACS MetaDump helps create rich metadata annotations for biomolecular simulations. Easily extract, edit, and export metadata from GROMACS TPR files in JSON...
metadata toolmolecular dynamicsgromacsfairsimulations
https://openscience.org/monday-is-molecular-dynamics-day/
Monday is Molecular Dynamics Day! | The OpenScience Project
molecular dynamicsmondayopenscienceproject
https://open.metu.edu.tr/handle/11511/32954
Molecular-dynamics simulation of stepped Si(100) surface
molecular dynamics simulationsteppedsurface
https://publications-cnrc.canada.ca/eng/view/object/?id=2f41d86b-6180-4dbf-bf48-b7bfb6bd8394
A molecular-dynamics study of structural and physical properties of nitromethane nanoparticles -...
A molecular-dynamics study of structural and physical properties of nitromethane nanoparticles
molecular dynamicsphysical propertiesstudy
https://pure.hud.ac.uk/en/publications/molecular-dynamics-investigation-of-polyvinylidene-difluoride-dip/
Molecular dynamics investigation of polyvinylidene difluoride dipole movement in electromechanical...
molecular dynamicsinvestigationdipolemovementelectromechanical
https://iris.cnr.it/handle/20.500.14243/69632
Human Prion Protein Helices: Studying their Stability by Molecular Dynamics Simulations.
molecular dynamicshumanprionproteinhelices
https://digital.library.ncat.edu/dissertations/39/
"Molecular Dynamics Modeling Of Scalable Micro/Nano Manufacturing" by Ravindra Damodarrao Kaware
In this research, 'Droplet Based Direct Write' micro/nano manufacturing is investigated using a molecular dynamics modeling and simulation approach. The aim of...
molecular dynamics
https://mmb.pcb.ub.es/www/node/235
Towards a molecular dynamics consensus view of B-DNA flexibility. | Molecular Modeling and...
molecular dynamics
https://vasp.at/wiki/Biased_molecular_dynamics
Biased molecular dynamics - VASP Wiki
molecular dynamicsbiasedvaspwiki
https://www.easychair.org/publications/keyword/c4gsK
Keyword: Quantum Synthetic Molecular Dynamics Simulation (QSDS)
molecular dynamics simulationkeywordquantumsynthetic
https://www.ijnnonline.net/article_3935.html
Planar Molecular Dynamics Simulation of Au Clusters in Pushing Process
Based on the fact the manipulation of fine nanoclusters calls for more precise modeling, the aim of this paper is to conduct an atomistic investigation for...
molecular dynamics simulationplanarauclusterspushing
https://epje.epj.org/articles/epje/abs/2010/01/10189_2010_Article_9429/10189_2010_Article_9429.html
A molecular dynamics study of ferroelectric nanoparticles immersed in a nematic liquid crystal |...
The European Physical Journal E (EPJ E) publishes papers describing advances in the understanding of physical aspects of Soft, Liquid and Living Systems
molecular dynamics
https://pure.psu.edu/en/publications/molecular-dynamics-simulations-of-the-oxidation-of-aluminum-nanop/
Molecular Dynamics Simulations of the Oxidation of Aluminum Nanoparticles using the ReaxFF Reactive...
molecular dynamicsof thesimulations
https://data.mendeley.com/datasets/4tdw25k6mc/1
DC-SIGN lectin / multivalent glycomimetics: Parametrisation and Molecular Dynamics - Mendeley Data
Parameter files and molecular dynamics snapshots/trajectories of the DC-SIGN lectin and multivalent glycomimetics are made available. 6-1 to 6-5 folder...
molecular dynamicsdcsignlectinglycomimetics
https://cosmosscholars.com/phms/index.php/ijmst/article/view/1385/844
View of Molecular Dynamics Simulation of Thermal Conductivity and Vibrational Density of States of...
molecular dynamics simulationthermal conductivityview
https://boa.unimib.it/handle/10281/16917
Molecular dynamics investigation of cyclic natriuretic peptides: Dynamic properties reflect peptide...
molecular dynamicsnatriuretic peptidesinvestigationcyclic
https://www.cea.fr/drf/Lists/publications20112013/StructuredDisplayForm.aspx?ID=14773
Molecular Dynamics Simulations of a Characteristic DPC Micelle in Water
molecular dynamicssimulationscharacteristicdpcmicelle
https://mmb.pcb.ub.es/www/node/297
Molecular dynamics study of 2rotaxanes: influence of solvation and cation on co-conformation. |...
molecular dynamics
https://dpi-proceedings.com/index.php/asc36/article/view/35849
Molecular Dynamics Simulation of Polybenzoxazine Resin for Process Modeling | GAIKWAD | Proceedings...
Molecular Dynamics Simulation of Polybenzoxazine Resin for Process Modeling
molecular dynamics simulationprocess modeling
https://www.utupub.fi/items/57769ff2-c648-45ac-856d-b6d90885693a
Molecular Dynamics of XFEL-Induced Photo-Dissociation, Revealed by Ion-Ion Coincidence Measurements
X-ray free electron lasers (XFELs) providing ultrashort intense pulses of X-rays have proven to be excellent tools to investigate the dynamics of...
molecular dynamics
https://biophysics.natsci.msu.edu/research/biophysical-methods/molecular-dynamics-simulations.aspx
Molecular Dynamics Simulations - Molecular Biophysics
molecular dynamicssimulationsbiophysics
https://cordis.europa.eu/project/id/338954
Innovative drugs targeting IDO molecular dynamics in autoimmunity and neoplasia | DIDO | Project |...
"Catabolism of amino acids is an ancient survival strategy that also controls immune responses in mammals. Indoleamine 2,3-dioxygenase (IDO), a tryptophan...
molecular dynamics
https://edu.epfl.ch/coursebook/fr/molecular-dynamics-and-monte-carlo-simulation-CH-351
Molecular dynamics and Monte-Carlo simulation - CH-351 - EPFL
Introduction to molecular dynamics and Monte-Carlo simulation methods.
monte carlo simulationmolecular dynamicschepfl
https://kar.kent.ac.uk/46597/
Structural organisation in oxide glasses from molecular dynamics modelling - Kent Academic...
molecular dynamicsstructuralorganisationoxideglasses
https://ir.iitd.ac.in/items/a1cf21d2-8ef1-43c0-a02a-96e5610f3a84
Molecular dynamics studies of simple sorbates in zeolites
molecular dynamicsstudiessimplesorbateszeolites
https://bioscience.fi/core_publications/crystal-structure-analysis-covalent-docking-and-molecular-dynamics-calculations-reveal-a-conformational-switch-in-phaz7-phb-depolymerase/
Crystal structure analysis, covalent docking, and molecular dynamics calculations reveal a...
crystal structuremolecular dynamicsanalysiscovalentdocking
https://meetings-archive.aps.org/fws/2021/g01/3/
Molecular Dynamics Simulations of F1-ATPase Using GPU Supercomputer - Welcome
Single-molecule imaging has produced many videos of biomolecular events, including the binding and release of ADP and inorganic phosphate (Pi) from ATPase. Howe
molecular dynamicssimulationsatpaseusinggpu
https://meetings.aps.org/Meeting/MAR06/Session/H21.6
APS -2006 APS March Meeting - Event - Molecular Dynamics simulations of polymers in Brownian...
march meetingmolecular dynamics
https://mario.gaimann.com/publication/vucemilovic-alagic-2019/
Insights from molecular dynamics simulations on structural organization and diffusive dynamics of...
Jul 19, 2022 - Hypothesis: A reliable modelling approach is required for simultaneous characterisation of static and dynamic properties of bulk and interfacial ionic liquids...
molecular dynamicsinsightssimulations
https://hgpu.org/?p=5643
Fast analysis of molecular dynamics trajectories with graphics processing units-Radial distribution...
Sep 21, 2011 - Fast analysis of molecular dynamics trajectories with graphics processing units-Radial distribution function histogramming | Benjamin G. Levine, John E. Stone,...
molecular dynamics
https://www.scm.com/doc/Scripting/FlexMD/Multi-scale_Molecular_Dynamics.html
Multi-scale Molecular Dynamics - Scripting 2026.1 documentation
molecular dynamicsmultiscalescriptingdocumentation
https://experts.illinois.edu/en/publications/molecular-dynamics-method-for-simulating-heterogeneous-condensed-/
Molecular-dynamics method for simulating heterogeneous condensed matter at constant pressure -...
molecular dynamicscondensed mattermethodsimulating
https://me.nycu.edu.tw/en/per/per1/journal/Characterizing-Mechanical-Properties-of-Graphite-Using-Molecular-Dynamics-Simulation-71181946
Characterizing Mechanical Properties of Graphite Using Molecular Dynamics Simulation | NYCU ME
molecular dynamics simulationmechanical propertiescharacterizinggraphite
https://scholars.uky.edu/en/publications/a-molecular-dynamics-analysis-of-resonance-emission-optical-depha/fingerprints/
A molecular dynamics analysis of resonance emission: Optical dephasing and inhomogeneous broadening...
molecular dynamics
https://www.amrita.edu/publication/molecular-dynamics-investigation-of-cyclic-natriuretic-peptides-dynamic-properties-reflect-peptide-activity/
Molecular Dynamics Investigation of Cyclic Natriuretic Peptides: Dynamic Properties Reflect Peptide...
molecular dynamicsnatriuretic peptidesinvestigationcyclic
https://researchportal.sckcen.be/en/publications/molecular-dynamics-study-of-mixed-oxide-fuel/
Molecular Dynamics Study of Mixed Oxide Fuel -
molecular dynamicsstudymixedoxidefuel
https://repository.gatech.edu/entities/publication/31c99dce-bfed-494d-b20e-f0f766856a25
Molecular dynamics simulation of barite and celestite ion-pairs
The presence of ion-pairs in electrolyte solutions affects the activity of dissolved species as well as the solubility of minerals. The extent of ion-pairing...
molecular dynamics simulationbaritecelestitepairs
https://vasp.at/forum/viewtopic.php?t=7162
Temperature during molecular dynamics - VASP Forum
molecular dynamicstemperaturevaspforum
https://iris.cnr.it/handle/20.500.14243/407285
Collective excitations in supercritical fluids: Analytical and molecular dynamics study of...
supercritical fluidsmolecular dynamicscollectiveexcitations
https://www.sciencestack.ai/paper/2511.08849
Molecular Dynamics Simulations of Temperature Relaxation in Non-Neutral Plasmas Relevant to...
Nov 12, 2025 - This work tests a recently proposed theory of temperature relaxation in strongly magnetized, two-component non-neutral plasmas using first-principles MD simulat
molecular dynamics
https://www.qcmd.info/publications
Quantum-classical molecular dynamics - Publications
Articles in journals Click here for a list of our articles in journals
molecular dynamicsquantumclassicalpublications
https://zontal.io/tag/coase-grained-molecular-dynamics/
coase grained molecular dynamics Archives - ZONTAL
molecular dynamicscoasegrainedarchives
https://vasp.at/forum/viewtopic.php?t=10385
Will the magnetic moment change during molecular dynamics simulation? - VASP Forum
molecular dynamics simulationmagnetic momentchange
https://collaborate.princeton.edu/en/publications/molecular-dynamics-investigation-of-solution-structure-between-na/
Molecular dynamics investigation of solution structure between NaCl and quartz crystals - Princeton...
molecular dynamics
https://scholars.cityu.edu.hk/en/activities/molecular-dynamics-study-of-organic-composite-materials/
Molecular dynamics study of organic composite materials - CityUHK Scholars
molecular dynamicscomposite materialsstudyorganicscholars
https://researchers.uss.cl/es/publications/an-integrated-molecular-dynamics-principal-component-analysis-and-2/fingerprints/
An integrated molecular dynamics, principal component analysis and residue interaction network...
principal component analysismolecular dynamicsintegrated
https://publikationen.bibliothek.kit.edu/120083884
Molecular dynamics simulation of atomic displacement cascades ...
molecular dynamics simulationatomicdisplacementcascades
https://materialsmodeling.org/publications/2008-Molecular-dynamics-simulations-of-shock-compression-of-nickel-From-monocrystals-to-nanocrystals/
Molecular dynamics simulations of shock compression of nickel: From monocrystals to nanocrystals |...
May 9, 2026 - Shock compression of mono- and nanocrystalline (nc) nickel is simulated over a range of pressures (10-80 GPa) and compared with experimental results....
molecular dynamicssimulationsshock
https://cris.biu.ac.il/en/publications/molecular-dynamics-flexible-fitting-mdff-simulations-identify-mod-2/
MOLECULAR DYNAMICS FLEXIBLE FITTING (MDFF) SIMULATIONS IDENTIFY MODELS OF CLOSE-STATE CFTR -...
molecular dynamics
https://repositorio.bc.ufg.br/items/5141330b-ea54-4171-ab39-77227ec4fefe
Quantum molecular dynamics approach to understanding interactions in betaine chloride and amino...
The unique properties and versatile applications of natural deep eutectic solvents (NaDES) have sparked significant interest in the field of green chemistry....
molecular dynamics
https://eng.ed.ac.uk/nemd2026/venue/getting-to-edinburgh
Getting to Edinburgh | Non-Equilibrium Molecular Dynamics (NEMD) 2026 Conference | School of...
Getting to Edinburgh and the University is easy, no matter where you come from or how you travel.
getting to edinburghmolecular dynamics
https://researchportal.sckcen.be/en/publications/molecular-dynamics-study-of-mixed-oxide-fuels-issues-and-perspect/
Molecular dynamics study of mixed oxide fuels : issues and perspectives -
molecular dynamicsstudymixedoxidefuels
https://conservancy.umn.edu/items/7d3552b1-d633-410e-a36c-580594ac0659
Objective Molecular Dynamics: An atomistic analogue of exact solutions of continuum mechanics
This thesis is aimed at the computational development and application of the method of Objective Molecular Dynamics (OMD). At first, the thesis develops OMD as...
molecular dynamicsobjective
https://manual.gromacs.org/2024.4/user-guide/mdp-options.html
Molecular dynamics parameters (.mdp options) - GROMACS 2024.4 documentation
molecular dynamicsparametersmdpoptionsgromacs
https://publications-cnrc.canada.ca/eng/view/object/?id=78595d32-76fe-4399-b108-d3ecb98ca5c0
Computational methods for Ab initio molecular dynamics - NRC Publications Archive - Canada.ca
Computational methods for Ab initio molecular dynamics
computational methodsab initiomolecular dynamics
https://scholar.xjtu.edu.cn/en/publications/molecular-frame-e2e-ionization-dynamics-of-hsub2sub-at-high-impac/
Molecular-frame (e, 2e) ionization dynamics of H2 at high impact-energy - Xi'an Jiaotong...
https://avesis.hacettepe.edu.tr/yayin/555349d8-8d01-4ab0-b900-d5d7f885a316/synthesis-molecular-docking-study-molecular-dynamics-simulation-and-admet-prediction-of-new-sulfa-drugs-having-ca-ii-inhibitory-effect-and-antidiabetic-activity
Synthesis, molecular docking study, molecular dynamics simulation and ADMET prediction of new Sulfa...
molecular docking
https://research.ibm.com/publications/demonstrating-the-scalability-of-a-molecular-dynamics-application-on-a-petaflops-computer
Demonstrating the Scalability of a Molecular Dynamics Application on a Petaflops Computer for Int....
Demonstrating the Scalability of a Molecular Dynamics Application on a Petaflops Computer for Int. J. Parallel Program by George S. Almasi et al.
https://epje.epj.org/articles/epje/abs/2017/02/10189_2017_Article_377/10189_2017_Article_377.html
A review of the structure and dynamics of nanoconfined water and ionic liquids via molecular...
The European Physical Journal E (EPJ E) publishes papers describing advances in the understanding of physical aspects of Soft, Liquid and Living Systems
https://matsci.org/t/lammps-users-about-the-strain-stress-relationship-in-nanowire-tension-molecular-dynamics-md-simulation/6696
[lammps-users] About the strain-stress relationship in nanowire tension Molecular Dynamics(MD)...
May 11, 2008 - Hi everyone, I am a simple question about stress. The concept of stress in a continuum body is well known, which is Cauchy stress, defined as the average...
https://www.dynamics.physik.uni-rostock.de/en/login/?redirect_url=%2Fen%2Fgroup&cHash=a041141094832dbe0c3202794598f7c3
Login - Dynamics of Molecular Systems - University of Rostock
dynamicsmolecularsystemsuniversityrostock
https://publications-cnrc.canada.ca/eng/view/object/?id=d83fc91c-5f6a-44a1-8e6a-01d85c887c09
Use of a comprehensive approach to molecular dynamics in ordered lipid systems: cholesterol...
Use of a comprehensive approach to molecular dynamics in ordered lipid systems: cholesterol reorientation in oriented lipid bilayers: A 2 H-NMR relaxation...
a comprehensive approach
https://pure.psu.edu/en/publications/dynamics-of-molecular-impacts-on-soft-materials-from-fullerenes-t/
Dynamics of molecular impacts on soft materials: From fullerenes to organic nanodrops - Penn State
https://pure.psu.edu/en/publications/coupled-molecular-dynamics-monte-carlo-model-to-study-the-role-of/
Coupled molecular dynamics-Monte Carlo model to study the role of chemical processes during laser...
https://profiles.umassmed.edu/display/19308843
Thermal conductivity of armchair black phosphorus nanotubes: a molecular dynamics study. | Profiles...
thermal conductivity
https://edmond.mpg.de/dataset.xhtml?persistentId=doi:10.17617/3.JKDROH
Beyond the molecular movie: dynamics of bands and bonds during a photo-induced phase transition -...
Aug 2, 2018 - Raw data archive for the paper entitled: "Beyond the molecular movie: dynamics of bands and bonds during a photo-induced phase transition", Nicholson et al....
https://www.elettra.eu/science/top-stories/ultrafast-dynamics-in-a-molecular-photoswitch.html
Ultrafast dynamics in a molecular photoswitch - Top Stories - Science - Sincrotrone Trieste
Ultrafast dynamics in a molecular photoswitch - Top Stories - Science The ability to manipulate visible light is something that we take for granted. With the...
in atop storiesultrafastdynamicsmolecular