dppc (dipalmitoylphosphatidylcholine) and dmpc (dimyristoylphosphatidylcholine) are taken asphospholipids with an equal polar heads and with the difference in the length of hydrocarbonchains. results obtain from the structural optimization of the isolated dppc and dmpc in the gasphase, at the hartree-fock level of theory by means of sto-3g,3-21g, 6-31g and 6-31g* basissets. the most important d...

The complete basis set model chemistries CBS-4 and CBS-q were modified using density functional theory for the geometry optimization step of these methods. The accuracy of predicted bond dissociation energies and transition state barrier heights was investigated based on geometry optimizations using the B3LYP functional with basis set sizes ranging from 3-21G(d ,p) to 6-311G(d ,p). Transition s...

Hexamethylene-1,6-bis-(N,N-dimethyl-N-dodecylammonium bromide), pentamethylene-1,5-bis(N,N-dimethyl-N-dodecylammonium bromide), tetramethylene-1,4-bis(N,N-dimethyl-N-dodecylammonium bromide), trimethylene-1,3-bis(N,N-dimethyl-N-dodecylammonium bromide) and ethylene-1,2-bis(N,N-dimethyl-N-dodecylammonium bromide) have been obtained and characterized by FTIR and NMR spectroscopy. DFT calculations...

NXP800 (CCT361814) is a Heat Shock Factor (HSF1) pathway inhibitor currently being studied in phase 1 clinical trial (NCT05226507). demonstrated substantial antitumor activity cancer cell lines of different histologies, including ovarian clear and endometrioid carcinoma (OCCC EOC), gastric carcinoma, haematological cancers. Loss function ARID1A was identified as predictive marker for response t...

Lower chlorinated polychlorinated biphenyls (PCBs) are readily metabolized via hydroxylated metabolites to reactive PCB quinones. Although these PCB metabolites elicit biochemical changes by mechanisms involving cellular target molecules, such as the aryl hydrocarbon receptor, and toxicity by interacting with enzymes like topoisomerases, only few PCB quinones have been synthesized and their con...

compound (n,n-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-hydroxybanzaldehyde and 1,2-diaminophenylene. the compound was characterized by1h nmr, infrared spectroscopy (ft-ir) data and analytical data. the geometrical parameters andenergies have been obtained from density functional theory (dft) b3lyp method and hartree-fock (hf) method with 3-21...

Topological analysis of experimental and theoretical (molecular and crystal) electron densities of p-nitroaniline and p-amino-p'-nitrobiphenyl reveals considerable discrepancies between experiment and theory for the bond critical points properties. Particularly large differences occur for the positive curvature along the bond path (lambda 3). The differences become somewhat smaller when more ex...

Nitrobenzene is one of benzene derivatives. can be found naturally and also from the synthesis process. used as a raw material to synthesize aniline, textile dyes, pesticides, drugs. solvent in paint industry. The computational calculation was performed for nitrobenzene its four derivatives have been optimized using density functional theory/B3LYP functional. basis set 3-21G(d). structure geome...