Open‐source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework
Sign Up to like & getrecommendations! Published in 2021 at "Aiche Journal"
DOI: 10.1002/aic.17206
Abstract: Molecular simulation has emerged as an important sub-field of chemical engineering, due in no small part to the leadership of Keith Gubbins. A characteristic of the chemical engineering molecular simulation community is the commitment to… read more here.
Keywords: molecular simulation; chemical engineering; simulation; open source ... See more keywords
Molecular simulation of PcCel45A protein expressed from Aspergillus nidulans to understand its structure, dynamics, and thermostability
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4175-4
Abstract: PACS and mathematical subject classification numbers as needed. Molecular dynamic simulation is a very usable tool to understand various factors, including structure temperature dependence, dynamics, and stability for protein structure. The three main components, namely… read more here.
Keywords: pccel45a protein; simulation pccel45a; molecular simulation; structure ... See more keywords
Mass exchange at liquid-solid interface: a molecular simulation scheme applied to evaporation phenomena
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Mechanical Science and Technology"
DOI: 10.1007/s12206-020-0836-6
Abstract: A numerical technique is presented that enables mass exchange at the liquid-solid interface region in a molecular simulation. Particles can be inserted and deleted in the solid region where interaction between the fluid and solid… read more here.
Keywords: exchange liquid; mass exchange; evaporation; liquid solid ... See more keywords
Physical Properties of Bacterial Outer Membrane Models: Neutron Reflectometry & Molecular Simulation.
Sign Up to like & getrecommendations! Published in 2019 at "Biophysical journal"
DOI: 10.1016/j.bpj.2019.02.001
Abstract: The outer membrane (OM) of Gram-negative bacteria is an asymmetric bilayer having phospholipids in the inner leaflet and lipopolysaccharides in the outer leaflet. This unique asymmetry and the complex carbohydrates in lipopolysaccharides make it a… read more here.
Keywords: neutron reflectometry; physical properties; outer membrane; simulation ... See more keywords
Molecular simulation of the structure and elastic properties of ettringite and monosulfoaluminate
Sign Up to like & getrecommendations! Published in 2020 at "Cement and Concrete Research"
DOI: 10.1016/j.cemconres.2020.106126
Abstract: Abstract Ettringite (AFt) and monosulfoaluminate (AFm(MS)) are the two of the main hydration products of tricalcium aluminate. Ettringite formation is favored in the presence of gypsum, and monosulfoaluminate is the usual AFm phase in a… read more here.
Keywords: simulation structure; properties ettringite; ettringite monosulfoaluminate; elastic properties ... See more keywords
Molecular simulation as a computational pharmaceutics tool to predict drug solubility, solubilization processes and partitioning
Sign Up to like & getrecommendations! Published in 2019 at "European Journal of Pharmaceutics and Biopharmaceutics"
DOI: 10.1016/j.ejpb.2019.02.007
Abstract: &NA; In this review we will discuss how computational methods, and in particular classical molecular dynamics simulations, can be used to calculate solubility of pharmaceutically relevant molecules and systems. To the extent possible, we focus… read more here.
Keywords: computational pharmaceutics; solubilization; solubility; simulation computational ... See more keywords
Molecular simulation study of the CO2-N2O analogy
Sign Up to like & getrecommendations! Published in 2017 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2017.03.007
Abstract: Abstract The validity of the CO 2 -N 2 O analogy concerning the Henry's law constant is investigated by molecular simulation of the solvents water, ethanol, as well as their mixtures. Molecular models for carbon… read more here.
Keywords: analogy; water ethanol; water; study ... See more keywords
Adsorption of catechin onto cellulose and its mechanism study: Kinetic models, characterization and molecular simulation.
Sign Up to like & getrecommendations! Published in 2018 at "Food research international"
DOI: 10.1016/j.foodres.2018.06.044
Abstract: Catechin, an important component of flavan-3-ol, and dietary fiber are both important ingredients with many associated health benefits. The adsorption of catechin onto various dietary fiber has been studied widely, most of the researches focus… read more here.
Keywords: adsorption; catechin onto; mechanism; molecular simulation ... See more keywords
Direct visualization and molecular simulation of dewpoint pressure of a confined fluid in sub-10 nm slit pores
Sign Up to like & getrecommendations! Published in 2019 at "Fuel"
DOI: 10.1016/j.fuel.2018.08.050
Abstract: Abstract The fluid phase behavior characterization at nanoscale is a challenging and significant problem for many processes such as polymer analysis, drug delivery, carbon dioxide storage, and petroleum production, among others. It is commonly accepted… read more here.
Keywords: slit pores; sub; molecular simulation; pressure ... See more keywords
Molecular investigation on the interaction of spermine with proteinase K by multispectroscopic techniques and molecular simulation studies.
Sign Up to like & getrecommendations! Published in 2017 at "International journal of biological macromolecules"
DOI: 10.1016/j.ijbiomac.2016.10.038
Abstract: The alteration in structure, function and stability of proteinase K in the presence of spermine was investigated using spectroscopic methods and simulation techniques. The stability and enzyme activity of proteinase K-spermine complex were significantly enhanced… read more here.
Keywords: molecular investigation; spermine; proteinase; investigation interaction ... See more keywords
Suppression of different functional group modified powders on 9.5% CH4-air explosion and molecular simulation mechanism
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Loss Prevention in The Process Industries"
DOI: 10.1016/j.jlp.2020.104344
Abstract: Abstract Thiol and urea functionalized montmorillonite powders were successfully prepared by silane coupling agent treatments in this work. The pyrolysis characteristics, surface functional groups, and distribution of particle size of untreated montmorillonite powders (Mt), the… read more here.
Keywords: suppression; functionalized montmorillonite; explosion; air explosion ... See more keywords