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- Zolghadr, Amin Reza; Moosavi, Sedigheh Saddat
- RSC advances 2019 v.9 no.9 pp. 5197-5205
- Gibbs free energy; adsorption; endocytosis; energy; hydrophobicity; ion channels; lipid bilayers; molecular dynamics; nanogold; phospholipids; simulation models
- ... Molecular dynamics simulations of neutral gold nanoparticles (AuNPs) interacting with dipalmitoylphosphatidylcholine (DPPC) and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) membranes were studied using a model system. Spontaneous membrane insertion of AuNPs did not occur on the time scale of atomistic simulations. To overcome the limitations of time scale, we used a harmonic restraining ...
- Yang, Lian; Zhao, Jianming; Yang, Xin; Chen, Ming; Xue, Ying
- RSC advances 2019 v.9 no.9 pp. 4932-4941
- Gibbs free energy; catalytic activity; density functional theory; energy; hydrogen bonding; mathematical theory; methanol; reaction mechanisms; solvents
- ... The mechanism of the DABCO-catalyzed vinylogous Henry reaction of isatin with 3,5-dimethyl-4-nitroisoxazole and solvent effects on it have been investigated using density functional theory (DFT) methods and QM/MM Monte Carlo (MC) simulation under “on-water” conditions as well as in methanol and THF solutions. The DFT calculations concluded that Path A, in which DABCO directly catalyzes the reactio ...