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forcite dynamics module  (Molecular Dynamics Inc)

 
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    Molecular Dynamics Inc forcite dynamics module
    Forcite Dynamics Module, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/product/forcite+dynamics+module/forcite+module/pm41270360-82-7-0
    Average 86 stars, based on 1 article reviews
    forcite dynamics module - by Bioz Stars, 2026-09
    86/100 stars

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    Related Articles

    other:

    Article Title: Signal-amplified molecularly imprinted electrochemical sensor using Cu 2 Fe(CN) 6 /Cu-benzenehexathiol metal-organic framework for ultra-sensitive detection of methadone and its metabolite EDDP.
    Article Snippet: Methadone and its metabolite 2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine (EDDP) are key biomarkers in wastewater-based epidemiology studies for assessing illicit opioid consumption.. Due to their extremely low concentrations in wastewater, conventional laboratory-based detection methods are time-consuming, complex, and require expensive instrumentation, making them unsuitable for rapid on-site analysis.. Herein, we developed a signal-amplified molecularly imprinted electrochemical sensor based on a Cu2Fe(CN)6/Cu-benzenehexathiol conductive metal-organic framework (CB-MOF) composite for the ultrasensitive detection of methadone and EDDP.

    Software:

    Article Title: Mechanism of microscopic behind the influence of stress loading on gas adsorption by coal.
    Article Snippet: .. Molecular dynamics optimization With Barostat in the built-in Forcite Dynamics module of MS software, hydrostatic pressure was added to the established 5-molecule lignite macromolecular structure model by the Souza Martins function. ..

    Diffusion-based Assay:

    Article Title: Stability Analysis of Polymer Flooding-Produced Liquid in Oilfields Based on Molecular Dynamics Simulation
    Article Snippet: .. Molecular dynamics simulations were performed using the Forcite dynamics module with NPT ensemble and COMPASS III force field (303.15 K, 1000 ps) to obtain diffusion parameters including mean square displacement (MSD) and radial distribution function (RDF). ..

    Article Title: Stability Analysis of Polymer Flooding-Produced Liquid in Oilfields Based on Molecular Dynamics Simulation.
    Article Snippet: .. Molecular dynamics simulations were performed using the Forcite dynamics module with NPT ensemble and COMPASS III force field (303.15 K, 1000 ps) to obtain diffusion parameters including mean square displacement (MSD) and radial distribution function (RDF). ..

    Article Title: Stability Analysis of Polymer Flooding-Produced Liquid in Oilfields Based on Molecular Dynamics Simulation.
    Article Snippet: .. Molecular dynamics simulations were performed using the Forcite dynamics module with NPT ensemble and COMPASS III force field (303.15 K, 1000 ps) to obtain diffusion parameters including mean square displaceme t (MSD) and radial distribution function (RDF). ..



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    The different adsorption models for HAC and HBC compounds on the steel surface in 0.5 M H 2 SO 4 using electrochemical impedance spectroscopy data at 303 K.

    Journal: Scientific Reports

    Article Title: Exploring the synthesis, characterization, and corrosion inhibition of new tris-thiosemicarbazone derivatives for acidic steel settings using computational and experimental studies

    doi: 10.1038/s41598-024-64199-x

    Figure Lengend Snippet: The different adsorption models for HAC and HBC compounds on the steel surface in 0.5 M H 2 SO 4 using electrochemical impedance spectroscopy data at 303 K.

    Article Snippet: The occurrence of HAC and HBC molecules on steel surface was simulated by Molecular dynamics (MD) and Monte Carlo (MC) simulations using Forcite dynamic and adsorption locator modules in absence and presence of the corrosive environment (200 H 2 O/20 H3O + /10 SO 4 -- ).

    Techniques: Adsorption, Impedance Spectroscopy

    Adsorption isotherms models of the inhibitors with values of R 2 , slopes, intercepts, and thermodynamic parameters (K ads and ΔG o ads ,) by using data obtained from EIS measurements.

    Journal: Scientific Reports

    Article Title: Exploring the synthesis, characterization, and corrosion inhibition of new tris-thiosemicarbazone derivatives for acidic steel settings using computational and experimental studies

    doi: 10.1038/s41598-024-64199-x

    Figure Lengend Snippet: Adsorption isotherms models of the inhibitors with values of R 2 , slopes, intercepts, and thermodynamic parameters (K ads and ΔG o ads ,) by using data obtained from EIS measurements.

    Article Snippet: The occurrence of HAC and HBC molecules on steel surface was simulated by Molecular dynamics (MD) and Monte Carlo (MC) simulations using Forcite dynamic and adsorption locator modules in absence and presence of the corrosive environment (200 H 2 O/20 H3O + /10 SO 4 -- ).

    Techniques: Adsorption

    MC and MD simulations results for the most favorable modes of adsorption configurations and positions obtained for (HAC-H + and HBC-H + /200 H 2 O/19 H 3 O + /10 SO 4 -- ) on Fe (1 1 0) surface, side, and top view.

    Journal: Scientific Reports

    Article Title: Exploring the synthesis, characterization, and corrosion inhibition of new tris-thiosemicarbazone derivatives for acidic steel settings using computational and experimental studies

    doi: 10.1038/s41598-024-64199-x

    Figure Lengend Snippet: MC and MD simulations results for the most favorable modes of adsorption configurations and positions obtained for (HAC-H + and HBC-H + /200 H 2 O/19 H 3 O + /10 SO 4 -- ) on Fe (1 1 0) surface, side, and top view.

    Article Snippet: The occurrence of HAC and HBC molecules on steel surface was simulated by Molecular dynamics (MD) and Monte Carlo (MC) simulations using Forcite dynamic and adsorption locator modules in absence and presence of the corrosive environment (200 H 2 O/20 H3O + /10 SO 4 -- ).

    Techniques: Adsorption

    the outputs and descriptors calculated by the Monte Carlo simulations for adsorption of HAC and HBC on Fe (110) (in kcal/ mol).

    Journal: Scientific Reports

    Article Title: Exploring the synthesis, characterization, and corrosion inhibition of new tris-thiosemicarbazone derivatives for acidic steel settings using computational and experimental studies

    doi: 10.1038/s41598-024-64199-x

    Figure Lengend Snippet: the outputs and descriptors calculated by the Monte Carlo simulations for adsorption of HAC and HBC on Fe (110) (in kcal/ mol).

    Article Snippet: The occurrence of HAC and HBC molecules on steel surface was simulated by Molecular dynamics (MD) and Monte Carlo (MC) simulations using Forcite dynamic and adsorption locator modules in absence and presence of the corrosive environment (200 H 2 O/20 H3O + /10 SO 4 -- ).

    Techniques: Adsorption, Binding Assay, HAC Assay

    Possible adsorption mechanism of inhibitor (HBC) on mild steel alloy surface in 0.5 M H 2 SO 4 .

    Journal: Scientific Reports

    Article Title: Exploring the synthesis, characterization, and corrosion inhibition of new tris-thiosemicarbazone derivatives for acidic steel settings using computational and experimental studies

    doi: 10.1038/s41598-024-64199-x

    Figure Lengend Snippet: Possible adsorption mechanism of inhibitor (HBC) on mild steel alloy surface in 0.5 M H 2 SO 4 .

    Article Snippet: The occurrence of HAC and HBC molecules on steel surface was simulated by Molecular dynamics (MD) and Monte Carlo (MC) simulations using Forcite dynamic and adsorption locator modules in absence and presence of the corrosive environment (200 H 2 O/20 H3O + /10 SO 4 -- ).

    Techniques: Adsorption