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Molecular structures and preferred conformations of stabilized keto diester phosphonium ylides
(2011)
Triphenylphosphonium ylidic keto diesters with a nonylidic ester group, Ph3PC(CO2CH2CH3)COCO 2CH2CH3, 1, and Ph3PC(CO 2CH2CH3)COCH2CO2CH 2CH3, 2, have the keto group syn and the ylidic ester acyl group anti to phosphorus. ...
Tuning of conformational dynamics through evolution-based design modulates the catalytic adaptability of an extremophilic kinase
(American Chemical Society, 2020)
Conformational flexibility plays a critical role in enzyme function and is a key aspect in transitions from an open to a closed state induced by substrate binding and product release. Psychrophilic enzymes display a high ...
Theoretical study of the syn and anti thiophene-2-aldehyde conformers using density functional theory and normal coordinate analysis
(PERGAMON-ELSEVIER SCIENCE LTD, 2006-11)
An extensive computational study of thiophene-2-aldehyde conformers syn and anti has been carried out using density functional (DFT). From these calculations, B3LYP/6-31G(d) has been chosen as it produces results remarkably ...
A Vibrational and theoretical interpretation of the conformation of mono- and disubstituted N-benzylideneanilines
(1991)
Infrared data for N-benzylideneanilines mono- and disubstituted predict, in agreement with CNDO molecular orbital calculations, that the internal energy transfer is induced mainly by a donor group in para position of the ...
Insertion and expulsion mechanism of an amphiphile in a membrane mimetic
(Amer Chemical SOC, 2018)
A theoretical study, validated with experimental data, on the mechanism of insertion/expulsion of an amphiphile from its aggregate is presented. Using molecular dynamics (MD), the equilibrium of tetradecyltrimethylammonium ...
Infrared spectroscopy and ab initio computation in conformer determination of keto ester and diketo triphenylphosphonium ylides
(Elsevier, 2009)
For stabilized triphenylphosphonium keto ester ylides acyl stretching frequencies of the anti ester group from HF/6-31G(d) calculations fit experimental values with Scale Factor, SF = 0.866, as estimated earlier for the ...
Conformations of monoylidic diester triphenylphosphonium ylides
(2013)
In ylidic triphenylphosphonium carboxylic esters the ester oxygen can be oriented towards (syn) or away
(anti) from phosphorus, but except for small ylidic ester groups, e.g., Me, the anti conformer is dominant.
With ...
Conformer determination of stabilized triphenyl phosphonium acyl ylides by infrared spectroscopy
(2009)
Stretching frequencies of acyl groups of stabilized triphenyl phosphonium ylides with ester, keto or cyano groups depend in part on the orientations of the acyl groups, syn or anti, with respect to phosphorus. Frequencies ...
Theoretical study on 5-nitrofuryl thiosemicarbazone radicals electronic properties
(ELSEVIER SCIENCE BV, 2006-09-29)
Theoretical studies of molecular conformations and electronic properties calculations of eight 5-nitrofuryl thiosemicarbazone free radicals, by means of ab initio (R/UHF), and DFT (R/UB3LYP) methods are presented and ...
Structures of parasite calreticulins provide insights into their flexibility and dual carbohydrate/peptide-binding properties
(Int Union Crystallography, 2016)
Calreticulin (CRT) is a multifaceted protein, initially discovered as an endoplasmic reticulum (ER) chaperone protein, that is essential in calcium metabolism. Various implications in cancer, early development and immunology ...