https://www.frontiersin.org/research-topics/16796/molecular-dynamics-simulations-of-metalloproteins-and-metalloenzymes/magazine
Molecular Dynamics Simulations of Metalloproteins and Metalloenzymes | Frontiers Research Topic
Metalloproteins and metalloenzymes are routinely investigated via molecular dynamics simulations despite the challenges due to the presence of metal ions....
molecular dynamicssimulationsfrontiersresearchtopic
https://skoge.folk.ntnu.no/prost/proceedings/aiche-2006/data/papers/P61147.HTM
94c Molecular Dynamics Simulation of Na-Montmorillonite Nanocomposite Materials
molecular dynamicssimulationmontmorillonitematerials
https://pure.psu.edu/en/publications/comparison-of-thermal-and-catalytic-cracking-of-1-heptene-from-re/
Comparison of thermal and catalytic cracking of 1-heptene from ReaxFF reactive molecular dynamics...
molecular dynamicscomparisonthermalcatalyticcracking
https://www.inderscience.com/info/inarticle.php?artid=12325
Article: Molecular dynamics modelling and simulation of nanoscale ductile cutting of silicon...
Inderscience is a global company, a dynamic leading independent journal publisher disseminates the latest research across the broad fields of science,...
modelling and simulationmolecular dynamicsarticlecuttingsilicon
https://scholar.xjtu.edu.cn/en/publications/pyrolysis-mechanisms-of-graphene-oxide-revealed-by-reaxff-molecul/
Pyrolysis mechanisms of graphene oxide revealed by ReaxFF molecular dynamics simulation - Xi'an...
graphene oxidemolecular dynamicspyrolysismechanismsrevealed
https://research.uaeu.ac.ae/en/publications/calculation-of-chromophore-excited-state-energy-shifts-in-respons/fingerprints/
Calculation of chromophore excited state energy shifts in response to molecular dynamics of...
in responsemolecular dynamicscalculationexcitedstate
https://research.hub.ku.edu.tr/entities/publication/12a705f7-0d90-45f5-809e-bd0aaac78813
Recent Advances in Molecular Dynamics Simulations of Gas Diffusion in Metal Organic Frameworks
recent advancesmolecular dynamicssimulationsgasdiffusion
https://arxiv.org/abs/2305.05475
[2305.05475] A local resampling trick for focused molecular dynamics
Abstract page for arXiv paper 2305.05475: A local resampling trick for focused molecular dynamics
a localmolecular dynamicstrickfocused
https://imechanica.org/taxonomy/term/6895
molecular dynamics simulation | iMechanica
molecular dynamicssimulationimechanica
https://elsevier.digitalcommonsdata.com/datasets/5vvht8g5z3/1
mm_par2.0: An object-oriented molecular dynamics simulation program parallelized using a...
Abstract We have revised a general purpose parallel molecular dynamics simulation program mm_par using the object-oriented programming. We parallelized the...
object orientedmolecular dynamicssimulation programmmusing
https://resources.sw.siemens.com/nl-NL/case-study-argonne-national-laboratory/
Argonne Systems uses HPCWorks to smooth out quantum molecular dynamics simulations | Siemens
Argonne Systems uses HPCWorks to smooth out quantum molecular dynamics simulations
molecular dynamicssystemsusessmoothquantum
https://manual.gromacs.org/2024.4/user-guide/mdp-options.html
Molecular dynamics parameters (.mdp options) - GROMACS 2024.4 documentation
molecular dynamicsparametersmdpoptionsgromacs
https://scholars.cityu.edu.hk/en/activities/nano-engineering-of-construction-materials-using-molecular-dynami/
Nano-engineering of construction materials using molecular dynamics simulations: Prospects and...
construction materialsmolecular dynamicsnanoengineeringusing
https://iris.cnr.it/handle/20.500.14243/371195
Collective Mode Mining from Molecular Dynamics Simulations: A Comparative Approach
molecular dynamicscollectivemodeminingsimulations
https://ricerca.sns.it/handle/11384/2090
DNA Capture Mechanism on Silicon Nanowires: a Molecular Dynamics Approach
molecular dynamicsdnacapturemechanismsilicon
https://researchwith.njit.edu/en/publications/a-molecular-dynamics-implementation-of-the-3d-mercedes-benz-water/
A molecular dynamics implementation of the 3D Mercedes-Benz water model - New Jersey Institute of...
molecular dynamicsmercedes benznew jerseyimplementationwater
https://etd.auburn.edu/handle/10415/9080
Equilibrium Molecular Dynamics Study of Phonon Transport Properties at High Temperatures
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https://repositori.urv.cat/estatic/TFG0011/en_TFG9034.html
Molecular Dynamics Simulations of Molecular Glue Degraders: targeting the DDB1-CDK12-Cyclin K...
Targeted protein degradation using molecular glue degraders is a novel therapeutic strategy for modulating hard-to-drug proteins like CDK12. This thesis...
molecular dynamicssimulationsgluetargetingcyclin
https://research.chalmers.se/en/publication/541044
Machine Learning in Molecular Dynamics Simulations of Biomolecular Systems
Machine learning (ML) has emerged as a pervasive tool in science, engineering, and beyond. Its success has also led to several synergies with molecular...
machine learningmolecular dynamicssimulationssystems
https://www.pugetsystems.com/hpc-tag/molecular-dynamics/
Molecular Dynamics Archives | Puget Systems
molecular dynamicspuget systemsarchives
https://pure.dongguk.edu/en/publications/dynamic-characterization-of-cu-zr-binary-bulk-metallic-glasses-a-/
Dynamic characterization of Cu-Zr binary bulk metallic glasses: A molecular dynamics study -...
molecular dynamicscharacterizationzrbinarybulk
https://steinmetz.union.edu/index.php/abstract/parametrization-interactions-dna-complexes-molecular-dynamics-simulation
Parametrization of Interactions in DNA Complexes for Molecular Dynamics Simulation | Steinmetz...
molecular dynamicsparametrizationinteractionsdnacomplexes
https://opus.uleth.ca/items/0638f2bb-3a45-47f6-a5d6-0f72bc5060b1/full
Characterization and rational design of biomolecular sensors using molecular dynamics simulations
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design ofmolecular dynamicscharacterizationrationalsensors
https://pure.ul.ie/en/publications/on-the-hydration-of-subnanometric-antifouling-organosilane-adlaye/
On the hydration of subnanometric antifouling organosilane adlayers: A molecular dynamics...
on themolecular dynamicshydrationantifouling
https://www.utwente.nl/en/et/tfe/research-chairs/msm/research/subjects/Molecular%20dynamics%20simulation%20of%20ink%20imbibition%20in%20porous%20media/
Molecular dynamics simulation of ink imbibition in porous media | Research subjects | Department TFE
molecular dynamicsporous mediasimulationinkresearch
https://repository.lib.ncsu.edu/items/3fbc88b5-6767-451d-a67d-16afb30894ce
Modeling of Uranium Mononitride with Molecular Dynamics Simulations
molecular dynamicsmodelinguraniumsimulations
https://researchrepository.ucd.ie/entities/publication/2326d4a0-118c-4590-b71e-795d9054f63c
Ab Initio Molecular Dynamics Studies of the Effect of Solvation by Room-Temperature Ionic Liquids...
The accurate ab initio modeling of prototypical and well-representative photoactive interfaces for candidate dye-sensitized solar cells (DSCs) is a perennial...
ab initiomolecular dynamicsthe effectby roomionic liquids
https://collaborate.princeton.edu/en/publications/molecular-dynamics-simulation-of-thermal-hydraulic-and-mechanical/fingerprints/
Molecular dynamics simulation of thermal, hydraulic, and mechanical properties of bentonite clay at...
molecular dynamicsmechanical propertiessimulationthermalhydraulic
https://aws.amazon.com/cn/blogs/compute/building-a-tightly-coupled-molecular-dynamics-workflow-with-multi-node-parallel-jobs-in-aws-batch/
Building a tightly coupled molecular dynamics workflow with multi-node parallel jobs in AWS Batch |...
Jan 15, 2021 - Contributed by Amr Ragab, HPC Application Consultant, AWS Professional Services and Aswin Damodar, Senior Software Development Engineer, AWS Batch At...
building amolecular dynamicstightlycoupledworkflow
https://sjku.muk.ac.ir/article-1-4291-en.html
Molecular dynamics simulation study of the effect of hesperetin on pre-apoptotic factors of Bad Bak...
Background and Aim: Many compounds derived from medicinal plants, such as antioxidants and polyphenols have significant roles in prevention and treatment of...
molecular dynamicsthe effectsimulationstudyhesperetin
https://researcher.manipal.edu/en/publications/deep-eutectic-solvents-interaction-with-asphaltenes-a-combined-ex/
Deep eutectic solvents interaction with asphaltenes: A combined experimental and molecular dynamics...
molecular dynamicsdeepeutecticsolventsinteraction
https://ueaeprints.uea.ac.uk/id/eprint/1243/
Molecular dynamics simulations of NAD(+)-induced domain closure in horse liver alcohol...
molecular dynamicssimulationsnaddomainclosure
https://ricerca.uniba.it/handle/11586/137318
A molecular dynamics study of a sub-nanomolar dual binding site heterodimeric AChE inhibitor.
molecular dynamicsstudysubdualbinding
https://eprints.lib.hokudai.ac.jp/repo/huscap/all/42048/
Liquid Argon : Molecular Dynamics Calculations for the Van Hove Self-correlation Function |...
molecular dynamicsfor theliquidargoncalculations
https://www.nist.gov/publications/molecular-dynamics-simulations-alkylsilane-stationary-phase-order-and-disorder-1
Molecular Dynamics Simulations of Alkylsilane Stationary Phase Order and Disorder. 1. Effects of...
Feb 17, 2017 - Shape-selective polymeric alkylsilane stationary phases are routinely employed over the more common monomeric phases in reversed-phase liquid chromatography (RP
molecular dynamicssimulationsstationaryphaseorder
https://trace.tennessee.edu/entities/publication/38ce0f9f-cb63-4aab-b7d3-d95e143f3f39
The Dissolution of Cellulose in Ionic Liquids - A Molecular Dynamics Study
the dissolutionionic liquidsmolecular dynamicscellulosestudy
https://impact.ornl.gov/en/publications/impact-of-multicores-on-large-scale-molecular-dynamics-simulation/
Impact of multicores on large-scale molecular dynamics simulations - Oak Ridge National Laboratory
large scalemolecular dynamicsoak ridgeimpactsimulations
https://vasp.at/forum/viewtopic.php?t=5607
How to set POTIM in molecular dynamics simulations - VASP Forum
how tomolecular dynamicssetsimulationsvasp
https://www.cea.fr/drf/Lists/publications20072010/StructuredDisplayForm.aspx?ID=43867
Molecular dynamics simulations of cytochrome c unfolding in AOT reverse micelles: The first steps
the first stepsmolecular dynamicssimulationscytochromeunfolding
https://research.unipg.it/handle/11391/908353
A Molecular Dynamics study of Zirconium phosphate membranes
molecular dynamicsstudyzirconiumphosphatemembranes
https://research.ibm.com/publications/carbon-13-spin-lattice-relaxation-study-of-the-molecular-dynamics-of-10-methylnonadecane
Carbon-13 spin-lattice relaxation study of the molecular dynamics of 10-methylnonadecane for...
Carbon-13 spin-lattice relaxation study of the molecular dynamics of 10-methylnonadecane for Journal of Physical Chemistry by J.R. Lyerla Jr. et al.
molecular dynamicscarbonspinlatticerelaxation
https://www.sdmdlab-iitp.com/
Molecular Dynamics | Sdmd
working on molecular dynamic simulation
molecular dynamicssdmd
https://ogst.ifpenergiesnouvelles.fr/fr/articles/ogst/full_html/2017/03/ogst160146/F6.html
Molecular Dynamics Simulation for Surface and Transport Properties of Fluorinated Silica...
molecular dynamicssimulationsurfacetransportproperties
https://ejournal.uin-malang.ac.id/index.php/NEUTRINO/article/view/29233/0
CLASSICAL MOLECULAR DYNAMICS (MD) SIMULATION OF SALT AND SOLVENT SOLVATION EVENTS IN LITHIUM ION...
CLASSICAL MOLECULAR DYNAMICS (MD) SIMULATION OF SALT AND SOLVENT SOLVATION EVENTS IN LITHIUM ION BATTERIES TO DETERMINE ENERGY FLUCTUATIONS
molecular dynamicslithium ionclassicalmdsimulation
https://meetings-archive.aps.org/mar/2011/l41/7/
The quantum nature of the hydrogen bond: insight from path-integral molecular dynamics -...
Hydrogen (H) bonds are weak, generally intermolecular bonds, that hold together much of soft matter, the condensed phases of water, network liquids, and many fe
hydrogen bondmolecular dynamicsquantumnatureinsight
https://researchportalplus.anu.edu.au/en/publications/a-molecular-dynamics-simulation-of-a-polyamine-induced-conformati/
A molecular dynamics simulation of a polyamine-induced conformational change of dna. A possible...
molecular dynamicssimulationchangednapossible
https://discovery.fiu.edu/display/pub94606
Molecular Dynamics insight into the role of tertiary (foldon) interactions on unfolding in...
molecular dynamicsrole ofinsighttertiaryinteractions
https://pmc.ncbi.nlm.nih.gov/articles/PMC3196984/
Molecular dynamics and mutational analysis of a channelopathy mutation in the IIS6 helix of CaV1.2...
A channelopathy mutation in segment IIS6 of CaV1.4 (I745T) has been shown to cause severe visual impairment by shifting the activation and inactivation curves...
molecular dynamicsanalysismutationhelix
https://elifesciences.org/articles/90061
MDverse, shedding light on the dark matter of molecular dynamics simulations | eLife
Identifying, indexing, and annotating molecular dynamics simulations open data is essential to ensure their proper reuse.
shedding lighton thedark mattermolecular dynamicsmdverse
https://pure.ewha.ac.kr/en/publications/prediction-of-enthalpy-of-vaporization-for-particulate-matter-thr/
Prediction of enthalpy of vaporization for particulate matter through molecular dynamics using OPLS...
particulate mattermolecular dynamicspredictionenthalpyusing
https://www.iceht.forth.gr/en/publications/molecular-dynamics-study-of-an-atactic-polymethyl-methacrylate-carbon-nanotube-nanocomposite/
Molecular Dynamics Study of an Atactic Poly(methyl methacrylate)-Carbon Nanotube Nanocomposite -...
molecular dynamicsmethyl methacrylatestudypolycarbon
https://ir.amolf.nl/pub/3742
AMOLF Institutional Repository: Short-time correlations in liquids: molecular-dynamics simulation...
institutional repositorymolecular dynamicsshorttimecorrelations
https://researchexperts.utmb.edu/en/publications/coevolution-combined-with-molecular-dynamics-simulations-provides/
Coevolution combined with molecular dynamics simulations provides structural and mechanistic...
molecular dynamicscoevolutioncombinedsimulationsprovides
https://cris.fau.de/publications/298263086/?lang=de_DE
MD-Bench: A Generic Proxy-App Toolbox for State-of-the-Art Molecular Dynamics Algorithms - FAU CRIS
the artmolecular dynamicsmdbenchgeneric
https://www.iris.unicz.it/handle/20.500.12317/397
An NMR and Molecular Dynamics investigation of the Avian Prion Hexarepeat conformational features...
molecular dynamicsnmrinvestigationavianprion
https://proceedings.spp-online.org/article/view/SPP-2022-2E-05
Molecular dynamics of phenylalanine-water system under strong gravity condition | Proceedings of...
molecular dynamicswater systemphenylalaninestronggravity
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 propertiesstudystructuralnitromethane
https://scriptiebank.be/scriptie/2017/molecular-dynamics-simulations-self-assembled-monolayers-context-area-selective
Molecular dynamics simulations of self-assembled monolayers in the context of area-selective atomic...
molecular dynamicsthe contextsimulationsselfassembled
https://wwwww.easychair.org/publications/keyword/L6Vc
Keyword: molecular dynamics simulations
molecular dynamicskeywordsimulations
https://publications.hse.ru/en/articles/847260738
GPU-based molecular dynamics of fluid flows: Reaching for turbulence
molecular dynamicsgpubasedfluidflows
https://sciencepublishinggroup.com/article/10.11648/j.ajpa.20160402.11
Interacting Polyelectrolyte Brushes Grafted in Two Bilayers: Molecular Dynamics Simulations,...
Using molecular dynamics simulations, we study interacting polyelectrolyte brushes that are grafted to two parallel surfaces (quasi-Planar Membrane). The...
molecular dynamicsinteractingbrushestwosimulations
https://www.exxactcorp.com/Supported-Software/RoseTTAFold
RoseTTAFold Protein Folding Molecular Dynamics SW | Exxact Corporation
RosettaFold performs accurate prediction of protein structures and interactions using AI deep learning models and a three-track neural network.
protein foldingmolecular dynamicsswexxactcorporation
https://researchportal.ip-paris.fr/fr/publications/cosub2sub-isolated-line-shapes-by-classical-molecular-dynamics-si/
CO2 isolated line shapes by classical molecular dynamics simulations: Influence of the...
molecular dynamicsisolatedlineshapesclassical
https://en.wikipedia.org/wiki/Molecular_dynamics
Molecular dynamics - Wikipedia
molecular dynamicswikipedia
https://www.mdpi.com/1422-0067/24/5/4632
Coarse-Grained Molecular Dynamics of pH-Sensitive Lipids
pH-sensitive lipids represent a class of lipids that can be protonated and destabilized in acidic environments, as they become positively charged in response...
molecular dynamicscoarsephsensitivelipids
https://orbit.dtu.dk/en/publications/molecular-dynamics-simulations-of-phase-separation-in-the-presenc/
Molecular dynamics simulations of phase separation in the presence of surfactants - Welcome to DTU...
molecular dynamicsphase separationwelcome tosimulationspresence
https://www.cimpa.info/index.php/en/ecoles/canceled-mathematical-models-applied-molecular-dynamics-and-oncology
CANCELED - Mathematical Models Applied to Molecular Dynamics and Oncology | CIMPA
mathematical modelsmolecular dynamicscanceledappliedoncology
https://publikationen.bibliothek.kit.edu/110059144
Molecular dynamics simulation of the LOV2 domain from adiantum...
molecular dynamicssimulationdomainadiantum
https://books.fupress.it/catalogue/modelling-of-spectroscopic-and-structural-properties-using-molecular-dynamics/2880
Modelling of spectroscopic and structural properties using molecular dynamics - Firenze University...
The work described here was carried out at the European Lab. for Non-Linear Spectroscopy (LENS) to achieve a better understanding of molecular vibrations...
molecular dynamicsmodellingstructuralpropertiesusing
https://repository.tudelft.nl/record/uuid:d07a9056-6759-499a-9e32-de5ae765716b
Molecular dynamics simulations of the mechanisms controlling the propagation of bcc/fcc...
molecular dynamicssimulationsmechanismscontrollingpropagation
https://www.extrica.com/article/23545
Synthesis of lithium slag-based ANA zeolite and molecular dynamics study of carbon dioxide...
Oct 20, 2023 - In this paper, lithium slag was used as raw material to prepare zeolite framework with porous structure by alkali activation and hydrothermal synthesis. The...
molecular dynamicscarbon dioxidesynthesislithiumslag
https://www.mis.mpg.de/events/event/molecular-dynamics-investigation-of-detwinning-in-shape-memory-alloys
Molecular Dynamics Investigation of Detwinning in Shape Memory Alloys in Oberseminar MATERIALS: MPI...
molecular dynamicsshape memoryinvestigationalloysmaterials
https://www.osti.gov/pages/biblio/1635955-molecular-dynamics-simulation-ballistic-effects-simplified-nuclear-waste-glasses
Molecular dynamics simulation of ballistic effects in simplified nuclear waste glasses (Journal...
The U.S. Department of Energy's Office of Scientific and Technical Information
molecular dynamicsnuclear wastesimulationballisticeffects