Molecular mechanism underlying the selective attack of trehalose lipids on cancer cells as revealed by coarse-grained molecular dynamics simulations
Sign Up to like & getrecommendations! 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.
Sign Up to like & getrecommendations! 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
Sign Up to like & getrecommendations! 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
Assembly of Amphiphilic Block Copolymers and Nanoparticles in Solution: Coarse-Grained Molecular Simulation Study
Sign Up to like & getrecommendations! 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
Sign Up to like & getrecommendations! 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.
Sign Up to like & getrecommendations! 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
Multiconfigurational Coarse-Grained Molecular Dynamics
Sign Up to like & getrecommendations! 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
Evolutionary Refinement of DNA Nanostructures Using Coarse-Grained Molecular Dynamics Simulations.
Sign Up to like & getrecommendations! 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
Fracture processes of crystalline polymers using coarse-grained molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2018 at "Polymer Journal"
DOI: 10.1038/s41428-018-0067-1
Abstract: AbstractMolecular simulations are powerful tools for revealing the properties of polymers at the molecular level. In particular, coarse-grained molecular dynamics simulations are useful for elucidating the deformation and fracture processes of polymers. However, in the… read more here.
Keywords: molecular dynamics; coarse grained; grained molecular; dynamics simulations ... See more keywords
Structure and dynamics of liposomes designed for drug delivery: coarse-grained molecular dynamics simulations to reveal the role of lipopolymer incorporation
Sign Up to like & getrecommendations! Published in 2020 at "RSC Advances"
DOI: 10.1039/c9ra08632c
Abstract: In this work, coarse-grained molecular dynamics simulations are carried out in NPTH and NVTE statistical ensembles in order to study the structure and dynamics properties of liposomes coated with polyethylene glycol (PEG). The considered liposomes… read more here.
Keywords: dppc; structure dynamics; grained molecular; coarse grained ... See more keywords
Exploring the structural transition mechanisms of a pair of poly(N-isopropylacrylamide) chains in aqueous solution through coarse-grained molecular simulations coupled with metadynamics
Sign Up to like & getrecommendations! Published in 2021 at "Molecular Simulation"
DOI: 10.1080/08927022.2021.1881086
Abstract: ABSTRACT Thermo-responsive polymers can experience the coil-to-globule transition with the temperature increases through the lower critical solution temperature (LCST). In this work, the coarse-grained molecular dynamics and Metadynamics (MetaD) are employed to investigate the dynamics… read more here.
Keywords: pair poly; poly isopropylacrylamide; solution; grained molecular ... See more keywords