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111.
112.
Shreder K Zhang L Gleeson JP Ericsson JA Yalamoori VV Goodman M 《Journal of combinatorial chemistry》1999,1(5):383-387
The solid phase synthesis of a series of piperazinone-derived Leu-enkephalin analogues is presented. The initial step in the synthesis involved the N-alkylation of Wang resin bound N-(4-tert-butyloxy-phenethyl)-glycine with D or L Boc-serine-beta-lactone (the Vederas lactone). The resulting carboxylic acid was then coupled to a variety of monosubstituted benzylamine derivatives using benzotriazol-1-yloxy-tris(dimethyl-amino)phosphonium hexafluorophosphate (the BOP reagent) to yield a series of resin bound tertiary amides. Treatment with 5% H2O in TFA resulted in the facile cleavage, deprotection, and cyclization of this linear precursor to yield a series of piperazinones (compounds 1-8). 相似文献
113.
Gary Tresadern Paul F. Faulder M. Paul Gleeson Zubeir Tai Grant MacKenzie Neil A. Burton Ian H. Hillier 《Theoretical chemistry accounts》2003,109(3):108-117
Hybrid quantum mechanical (QM)/molecular mechanical (MM) calculations are used to study two aspects of enzyme catalysis,
Kinetic isotope effects associated with the hydride ion transfer step in the reduction of benzyl alcohol by liver alcohol
dehydrogenase are studied by employing variational transition-state theory and optimised multidimensional tunnelling. With
the smaller QM region, described at the Hartree–Fock ab initio level, together with a parameterised zinc atom charge, good
agreement with experiment is obtained. A comparison is made with the proton transfer in methylamine dehydrogenase. The origin
of the large range in pharmacological activity shown by a series of α-ketoheterocycle inhibitors of the serine protease, elastase,
is investigated by both force field and QM/MM calculations. Both models point to two different inhibition mechanisms being
operative. Initial QM/MM calculations suggest that these are binding, and reaction to form a tetrahedral intermediate, the
latter process occurring for only the more potent set of inhibitors.
Recieved 3 October 2001 / Accepted: 6 September 2002 / Published online: 31 January 2003
Contribution to the Proceedings of the Symposium on Combined QM/MM Methods at the 222nd National Meeting of the American
Chemical Society, 2001
Correspondence to: I. H. Hillier
Acknowledgements. We thank EPSRC and BBSRC for support of the research and D.G. Truhlar for the use of the POLYRATE code. 相似文献
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M. A. Osipov M. V. Gorkunov H. F. Gleeson S. Jaradat 《The European physical journal. E, Soft matter》2008,26(4):395-404
A molecular theory of the ferroelectric smectic C* phase has been developed using the simple model of a chiral molecule composed
of a uniaxial core and a pair of off-center nonparallel dipoles which determine molecular chirality and polarity. The interaction
between uniaxial cores is modeled by a rather general effective potential which can be used to describe smectic materials
with both conventional and anomalously weak layer contraction in the smectic C* phase. Spontaneous polarization, tilt, and
layer spacing are calculated numerically as functions of temperature, and it is shown that the variation of the polarization
generally deviates from that of the tilt angle. It is shown that this deviation is more pronounced in smectic materials tilting
with low layer contraction which corresponds to existing experimental data. The model has been used to reproduce qualitatively
the experimental data for polarization, tilt and layer spacing for two similar mixtures exhibiting conventional and anomalously
weak layer contraction. The polarization and the tilt are also calculated in the case when the smectic A-smectic C* transition
is characterized by the biaxial primary order parameter. 相似文献
118.
Duangkamol Gleeson Matthew Paul Gleeson 《International journal of quantum chemistry》2020,120(12):e26218
Skin sensitization occurs when an exogenous chemical substance forms a covalent adduct with a dermal protein electrophile or nucleophile. This instigates an immune response which leads to inflammation. The local lymph node assay is an in vivo model used in the assessment of relative skin sensitizing potency of chemicals. The method is time consuming and expensive, as well as poses ethical questions given that a number of mice must be sacrificed for each compound assessed. In this work, we investigate the use of an inexpensive, rapid, and ethical method to predict the skin sensitization potential of Schiff base chemicals. We employ quantum chemical methods to rationalize the sensitization potential of 22 compounds with a diverse range of activities. To this end, we have evaluated the mechanistic profile associated with this type of reaction using gas-phase models. We subsequently use the predicted rate determining barriers and key physico-chemical parameters (such as logP) to establish stucture activity relationship (SAR) guidelines to predict the skin sensitization potential for new chemicals. We find that the predicted rate determining barriers for aldehydes, ketone, and 1,2 and 1,3 diones generally decrease in the given order, which concurs with the overall trends in sensitization. We find that lipophilicity also plays a role, with those chemicals displaying both low barriers to reaction, and lower lipophilicity (ie, diones), being more likely to display undesirable skin sensitization effects. These findings are in line with experiment-based observations in the literature and point to the value 3D quantum chemical calculations could have if combined with other orthogonal approaches to estimate skin sensitization potential of chemicals. 相似文献
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120.
Gleeson JP 《Journal of colloid and interface science》2002,249(1):217-226
The hydrodynamic problem of electroosmotic flow in a cylindrical capillary with random zeta potential is solved in the limit of small Deybe length and low Reynolds number. Averages are defined over multiple experiments and the mean axial velocity is found to be a plug flow. The variance of the velocity exhibits parabolic-like variation across the capillary. Average concentrations of samples transported by the flow are approximated by defining an effective diffusivity coefficient. Theoretical formulas for the average concentration are supported by numerical experiments. 相似文献