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   Articles with "grained molecular" as a keyword



A Coarse Grained Molecular Dynamics Model for the Simulation of Lubricating Greases

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recommendations! Published in 2024 at "Tribology Letters"

DOI: 10.1007/s11249-024-01878-w

Abstract: The rheological properties of lubricating greases are determined by the viscosity of the base oil, the interaction between base oil and thickener, and the interaction between thickener particles. The contribution of the oil–thickener interactions to… read more here.

Keywords: grained molecular; coarse grained; lubricating greases; molecular dynamics ... See more keywords

Molecular mechanism underlying the selective attack of trehalose lipids on cancer cells as revealed by coarse-grained molecular dynamics simulations

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recommendations! Published in 2021 at "Biochemistry and Biophysics Reports"

DOI: 10.1016/j.bbrep.2021.100913

Abstract: The present study indicated that the mixed lipid bilayer of dimyristoylphosphatidylcholine (DMPC) and trehalosemonomyristate (TreC14) interacted strongly with the plasma membrane of cancer cells, and not that of normal cells, when the composition of TreC14… read more here.

Keywords: molecular dynamics; revealed coarse; grained molecular; coarse grained ... See more keywords

Effect of ergosterol on the fungal membrane properties. All-atom and coarse-grained molecular dynamics study.

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recommendations! Published in 2017 at "Chemistry and physics of lipids"

DOI: 10.1016/j.chemphyslip.2017.11.006

Abstract: Cell membranes are complex multicomponent systems consisting of thousands of different lipids with numerous embedded membrane proteins and many types of sterols. We used all-atom and coarse-grained molecular dynamics simulations to study the structural and… read more here.

Keywords: ergosterol; molecular dynamics; grained molecular; coarse grained ... See more keywords

Estimation of heat transfer coefficient of water and ethylene glycol mixture in nanopipe via non-equilibrium coarse-grained molecular dynamics

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recommendations! Published in 2019 at "Journal of Industrial and Engineering Chemistry"

DOI: 10.1016/j.jiec.2019.04.027

Abstract: Abstract Using coarse-grained molecular dynamics, we estimated the heat transfer coefficient (HTC) of coolant, a mixture (50:50 wt%) of water and ethylene glycol (EG), in a Fe nanopipe. In the Newtonian flow regime, the pipe was… read more here.

Keywords: heat; water; heat transfer; coarse grained ... See more keywords

Coarse-Grained Molecular Dynamics Simulations Reveal Potential Role of Cardiolipin in Lateral Organization of Proteorhodopsin

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recommendations! Published in 2025 at "Biochemistry"

DOI: 10.1021/acs.biochem.4c00831

Abstract: Proteorhodopsin (PR) is a microbial light-harvesting proton pump protein that is ubiquitous in marine ecosystems and is critical for biological solar energy conversion. A unique characteristic of PR is that its function can be directly… read more here.

Keywords: grained molecular; role; coarse grained; molecular dynamics ... See more keywords

Assembly of Amphiphilic Block Copolymers and Nanoparticles in Solution: Coarse-Grained Molecular Simulation Study

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recommendations! Published in 2018 at "Journal of Chemical & Engineering Data"

DOI: 10.1021/acs.jced.7b00925

Abstract: Controlled assembly of amphiphilic block copolymers (BCPs) and inorganic nanoparticles (NPs) into hybrid materials is desirable for a broad range of applications such as biological or nonbiological cargo delivery, imaging contrast agents, pollutant capture, chemical… read more here.

Keywords: block; assembly amphiphilic; amphiphilic block; coarse grained ... See more keywords

PyCGTOOL: Automated Generation of Coarse-Grained Molecular Dynamics Models from Atomistic Trajectories

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recommendations! Published in 2017 at "Journal of chemical information and modeling"

DOI: 10.1021/acs.jcim.7b00096

Abstract: Development of coarse-grained (CG) molecular dynamics models is often a laborious process which commonly relies upon approximations to similar models, rather than systematic parametrization. PyCGTOOL automates much of the construction of CG models via calculation… read more here.

Keywords: dynamics models; molecular dynamics; grained molecular; coarse grained ... See more keywords

A Mori-Zwanzig Dissipative Particle Dynamics Approach for Anisotropic Coarse Grained Molecular Dynamics.

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recommendations! Published in 2023 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.2c00960

Abstract: Coarse grained (CG) molecular dynamics simulations are widely used to accelerate atomistic simulations but generally lack a formalism to preserve the dynamics of the system. For spherical particles, the Mori-Zwanzig approach, while computationally complex, has… read more here.

Keywords: mori zwanzig; molecular dynamics; coarse; model ... See more keywords
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Multiconfigurational Coarse-Grained Molecular Dynamics

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recommendations! Published in 2019 at "Journal of Chemical Theory and Computation"

DOI: 10.1021/acs.jctc.8b01133

Abstract: Standard low resolution coarse-grained modeling techniques have difficulty capturing multiple configurations of protein systems. Here, we present a method for creating accurate coarse-grained (CG) models with multiple configurations using a linear combination of functions or… read more here.

Keywords: molecular dynamics; coarse; coarse grained; grained molecular ... See more keywords
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Evolutionary Refinement of DNA Nanostructures Using Coarse-Grained Molecular Dynamics Simulations.

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recommendations! Published in 2019 at "ACS nano"

DOI: 10.1021/acsnano.9b03473

Abstract: In the past decade, DNA nanostructures have made the leap from small assemblies of a handful of oligonucleotides to megadalton objects assembled from hundreds or thousands of component DNA strands. Most DNA designs today are… read more here.

Keywords: molecular dynamics; dna; grained molecular; coarse grained ... See more keywords

Mechanical and Viscoelastic Properties of Stacked and Grafted Graphene/Graphene Oxide–Polyethylene Nanocomposites: A Coarse-Grained Molecular Dynamics Study

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recommendations! Published in 2024 at "ACS Omega"

DOI: 10.1021/acsomega.3c07690

Abstract: High-performance natural materials with superior mechanical properties often possess a hierarchical structure across multiple length scales. Nacre, also known as the mother of pearl, is an example of such a material and exhibits remarkable strength… read more here.

Keywords: grained molecular; mechanical viscoelastic; coarse grained; molecular dynamics ... See more keywords