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Molecular Dynamics Inc spc/e explicit solvent model
Spc/E Explicit Solvent Model, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/explicit+solvent+models/dynamics+simulations+with+explicit+water/pm35904818-64-39-1
Average 90 stars, based on 1 article reviews
spc/e explicit solvent model - by Bioz Stars, 2026-11
90/100 stars

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Related Articles

Binding Assay:

Article Title: Insights into G-Quadruplex-Hemin Dynamics Using Atomistic Simulations: Implications for Reactivity and Folding.
Article Snippet: .. 2017, 56 (52), 16636−16640. (94) Mulholland, K.; Wu, C. Binding of Telomestatin to a Telomeric G-Quadruplex DNA Probed by All-Atom Molecular Dynamics Simulations with Explicit Solvent. ..

Solvent:

Article Title: Insights into G-Quadruplex-Hemin Dynamics Using Atomistic Simulations: Implications for Reactivity and Folding.
Article Snippet: .. 2017, 56 (52), 16636−16640. (94) Mulholland, K.; Wu, C. Binding of Telomestatin to a Telomeric G-Quadruplex DNA Probed by All-Atom Molecular Dynamics Simulations with Explicit Solvent. ..

Article Title: Modeling membrane geometries implicitly in Rosetta
Article Snippet: .. Molecular dynamics simulations often use explicit solvent models where diverse lipid bilayers or model membrane systems are modeled by representing individual lipid or detergent molecules, which is computationally expensive (Ulmschneider & Ulmschneider, ). ..

Article Title: Explicit Solvent Simulations of Friction between Brush Layers of Charged and Neutral Bottle-Brush Macromolecules
Article Snippet: We study friction between charged and neutral brush layers of bottle-brush macromolecules using molecular dynamics simulations.. In our simulations the solvent molecules were treated explicitly.. The deformation of the bottle-brush macromolecules under shear were studied as a function of the substrate separation and shear stress.

other:

Article Title: Formation of a N 2 -dG: N 2 -dG Carbinolamine DNA Cross-link by the trans -4-Hydroxynonenal-Derived (6 S ,8 R ,11 S ) 1, N 2 -dG Adduct
Article Snippet: Molecular dynamics simulations in explicit water. (4S, 5S)-4-Hydroxymethyl-5-pentyl-oxazolidin-2-one (3).

Article Title: Functional insights from molecular modeling, docking, and dynamics study of a cypoviral RNA dependent RNA polymerase.
Article Snippet: Antheraea mylitta cytoplasmic polyhedrosis virus (AmCPV) contains 11 double stranded RNA genome segments and infects tasar silkworm A. mylitta.. RNA-dependent RNA polymerase (RdRp) is reported as a key enzyme responsible for propagation of the virus in the host cell but its structure function relationship still remains elusive.. Here a computational approach has been taken to compare sequence and secondary structure of AmCPV RdRp with other viral RdRps to identify consensus motifs.

Article Title: Effects of the structure of lipid-based agents in their complexation with a single stranded mRNA fragment: a computational study.
Article Snippet: All-atom Molecular Dynamics simulations of aqueous solutions of lipid molecules and one mRNA chain were performed using the GROMACS package.54 All components (i.e., both mRNA55 and the complexation agents56,57) were modeled through the CHARMM3658,59 all atom force field.60 The SPC/E explicit solvent model61,62 was used.

Article Title: Modelling absorption and emission of a meso-aniline-BODIPY based dye with molecular mechanics.
Article Snippet: Molecular dynamics simulations with explicit solvent are then used to generate solute-solvent structures for each state and to sample excitation and emission energies, thereby generating spectra.

Membrane:

Article Title: Modeling membrane geometries implicitly in Rosetta
Article Snippet: .. Molecular dynamics simulations often use explicit solvent models where diverse lipid bilayers or model membrane systems are modeled by representing individual lipid or detergent molecules, which is computationally expensive (Ulmschneider & Ulmschneider, ). ..

Polymer:

Article Title: Explicit Solvent Simulations of Friction between Brush Layers of Charged and Neutral Bottle-Brush Macromolecules
Article Snippet: We study friction between charged and neutral brush layers of bottle-brush macromolecules using molecular dynamics simulations.. In our simulations the solvent molecules were treated explicitly.. The deformation of the bottle-brush macromolecules under shear were studied as a function of the substrate separation and shear stress.



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