Simplified Y6-Based Nonfullerene Acceptors: In-Depth Study on Molecular Structure-Property Relation, Molecular Dynamics Simulation, and Charge Dynamics.
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DOI: 10.1002/smll.202206547
Abstract: Two new Y6 derivatives of symmetrical YBO-2O and asymmetrical YBO-FO nonfullerene acceptors (NFAs) are prepared with a simplified synthetic procedure by incorporating octyl and fluorine substituents onto the terminal 2-(3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile (INCN) moiety. By moving the… read more here.
Keywords: structure; molecular dynamics; dynamics simulation; nonfullerene acceptors ... See more keywords
Molecular Dynamics Simulation and Analysis of the Antimicrobial Peptide-Lipid Bilayer Interactions.
Sign Up to like & getrecommendations! Published in 2017 at "Methods in molecular biology"
DOI: 10.1007/978-1-4939-6737-7_8
Abstract: A great deal of research has been undertaken in order to discover antimicrobial peptides (AMPs) with unexploited mechanisms of action to counteract the health-threatening issues associated with bacterial resistance. The intrinsic effectiveness of AMPs is… read more here.
Keywords: lipid bilayer; dynamics simulation; peptide lipid; molecular dynamics ... See more keywords
Molecular Dynamics Simulation of a Feather-Boa Model of a Bacterial Chromosome.
Sign Up to like & getrecommendations! Published in 2018 at "Methods in molecular biology"
DOI: 10.1007/978-1-4939-8675-0_20
Abstract: The chromosome of a bacterium consists of a mega-base pair long circular DNA, which self-organizes within the micron-sized bacterial cell volume, compacting itself by three orders of magnitude. Unlike in eukaryotes, it lacks a nuclear… read more here.
Keywords: molecular dynamics; simulation feather; model; simulation ... See more keywords
Silane-grafted graphene oxide improves wear and corrosion resistance of polyimide matrix: molecular dynamics simulation and experimental analysis
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Materials Science"
DOI: 10.1007/s10853-019-03672-9
Abstract: The reinforcing effect of graphene oxide (GO) and its derivatives for polymer matrices highly depends on their dispersion therein. Thus, a facile method was developed to enhance the dispersibility of GO via compounding with γ-methacryloxypropyltrimethoxysilane… read more here.
Keywords: graphene oxide; polyimide matrix; molecular dynamics; resistance ... See more keywords
Designing of a Functional Chimeric Protein for Production of Nanobodies Against Human CD20: Molecular Dynamics Simulation and In Vitro Verification
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Peptide Research and Therapeutics"
DOI: 10.1007/s10989-018-9791-9
Abstract: One major issue in cancer immunotherapy is the large size of mAbs (150 kDa) which usually causes limitation in tumor penetration. Camel nanobodies ( read more here.
Keywords: protein; chimeric protein; molecular dynamics; dynamics simulation ... See more keywords
Molecular dynamics simulation studies of the ε-CL-20/HMX co-crystal-based PBXs with HTPB
Sign Up to like & getrecommendations! Published in 2017 at "Structural Chemistry"
DOI: 10.1007/s11224-017-0930-2
Abstract: Molecular dynamics simulations were carried out to explore a ε-CL-20/HMX (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazaisowurtzitane/1,3,5,7-tetranitro-1,3,5,7- tetrazacyclooctane) co-crystal-based polymer-bonded explosive (PBX) with HTPB (hydroxyl-terminated polybutadiene). The binding energies, pair correlation functions, and mechanical properties of the PBXs were reported. From… read more here.
Keywords: simulation studies; molecular dynamics; dynamics simulation; htpb ... See more keywords
Ordering and diffusion in liquid magnesium antimonide (Mg3Sb2) from hypernetted-chain theory and molecular dynamics simulation
Sign Up to like & getrecommendations! Published in 2018 at "Ionics"
DOI: 10.1007/s11581-018-2757-2
Abstract: The static structure and ionic transport in molten Mg3Sb2 was investigated by means of the hypernetted-chain theory of liquids (HNC) and the molecular dynamics simulation (MD) using a semi-empirical pairwise potential together with the liquid-state… read more here.
Keywords: molecular dynamics; hypernetted chain; magnesium; chain theory ... See more keywords
Molecular dynamics simulation of persistent slip bands formation in nickel-base superalloys
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Automation and Computing"
DOI: 10.1007/s11633-016-1035-x
Abstract: Persistent slip band (PSB) is an important and typical microstructure generated during fatigue crack initiation. Intensive work has been done to investigate the mechanisms of the formation of persistent slip bands since the 1950s when… read more here.
Keywords: molecular dynamics; formation; persistent slip; simulation ... See more keywords
Molecular Dynamics Simulation of Antipolyelectrolyte Effect and Solubility of Polyzwitterions
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Research in Chinese Universities"
DOI: 10.1007/s40242-017-6354-0
Abstract: In this work, by using coarse-grained molecular dynamics simulations, we found that poly(2-metha- cryloyloxyethyl phosphorylcholine)(PMPC) showed a strong solubility and a so-called antipolyelectrolyte effect(APE) in water. In contrast, obvious aggregations but no APE were found… read more here.
Keywords: molecular dynamics; antipolyelectrolyte effect; solubility; simulation antipolyelectrolyte ... See more keywords
Molecular dynamics simulation of plasticity in VN(001) crystals under nanoindentation with a spherical indenter
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DOI: 10.1016/j.apsusc.2016.09.130
Abstract: Abstract We perform molecular dynamics simulations of the nanoindentation on VN (001) films with a spherical indenter to elucidate the initial plastic deformation and the formation mechanisms of dislocation loops during nanoindentation. We find that… read more here.
Keywords: molecular dynamics; dislocation; dislocation loops; spherical indenter ... See more keywords
Molecular dynamics simulation study on the mechanism of NPBA enhancing interface strength of NEPE propellant
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DOI: 10.1016/j.apsusc.2019.07.015
Abstract: Abstract In this article, Molecular dynamics (MD) simulation were applied to investigate the adsorption behavior and mechanism of neutral polymeric bonding agents (NPBA) in nitrate ester plasticized polyether (NEPE). The simulation results indicate that due… read more here.
Keywords: dynamics simulation; plasticizer; molecular dynamics; mechanism ... See more keywords