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Computer Assisted Molecular Modelling

Computer-assisted molecular modeling (CAMM), 16 726 uses of, 16 728-757... [Pg.207]

Computer-assisted molecular modeling package, 10 331-333 Computer-assisted tomography (CAT), sodium iodide in, 22 827 Computer-automated image analysis, as a particle counting method, 18 146-149 Computer-controlled viscometers, 21 732 Computer controller, closed loop fuel metering system, 10 57 Computer control loop, components of, 20 677-678... [Pg.207]

We determined the structure of human PNP by x-ray crystallography and used these results in combination with computer-assisted molecular modeling to design inhibitor candidates. We examined how well the shape and chemical... [Pg.153]

Computational biochemistry and computer-assisted molecular modeling have rapidly become a vital component of biochemical research. Mechanisms of ligand-receptor and enzyme-substrate interactions, protein folding, protein-protein and protein-nucleic acid recognition, and de novo protein engineering are but a few examples of problems that may be addressed and facilitated by this technology. [Pg.287]

Proton nuclei located at different positions within the small molecules and amino adds that were investigated exhibit similar degrees of spin-probe accessibility as shown by the similar values of slope d(l/Ti)/dC for these protons in the presence of the neutral spin-probe IV. This experimental observation is consistent with the theoretical estimation of spin-probe accessibility as studied by computer-assisted molecular modeling of the various amino acid/spin-probe encounter complexes in our study. [Pg.154]

A. M. Jeffery and R. M. J. Liskamp, Proc. Natl. Acad. Sci. USA, 83, 241 (1986). Computer Assisted Molecular Modelling of Tumor Promoters. [Pg.222]

To establish the relative configuration of the newly formed stereocenters of the bridged 1,2-oxazocine 109, obtained from an alkene-aldehyde intermediate, a computer-assisted molecular modeling coupled with I/hh calculations was utilized. [Pg.121]

Although desirable, it is generally difficult to obtain direct experimental evidence on the transition states and detailed pathways of individual elementary steps in a catalytic cycle. It may then be useful to apply the technique of computer-assisted molecular modeling as the next-best alternative, to obtain relevant information on proposed elementary reactions of a catalytic cycle (cf. Section 3.1.2). The results of molecular modeling studies, which we undertook to obtain a more detailed, though qualitative, understanding of some elementary steps in the above mentioned Pd-methoxy cycle for propyne carbonylation, are summarized below. [Pg.322]

Once an enzyme or receptor has been identified, ideally it should be isolated and characterized. A three-dimensional structure is very useful and can be determined from X-ray crystallography, NMR or by some other means which may include computer-assisted molecular modeling. The mechanism for the normal catalytic activity of the enzyme should be understood. This includes knowing the natural substrates, any natural inhibitors, and any coenzyme requirements. An i n vitro assay method must be developed to quantitatively test the effectiveness of potential inhibitors. At this point molecular modeling techniques can be used in the design process. [Pg.121]

Selectivity of the compound for pest and non-pest species can also be designed into the molecule with the aid of computer-assisted molecular modeling techniques. There are several ways to affect this selectivity differential inhibition of the enzyme,... [Pg.122]

The scientist has an innate desire to be able to rationally design a compound with a predicted (biological) activity. Computer-assisted molecular modeling techniques. X-ray crys-... [Pg.248]

It is to be expected that in the near future point mutations in the cloned and expressed 5-HT transporter together with computer assisted molecular modelling techniques wiU probably lead to a greater imderstanding of the exact mode of binding of 5-HT uptake inhibitors of different chemical structures. [Pg.331]

Computer assisted molecular modelling could establish the relative binding orientations of the different drugs and thus offer some insight in the topography of the bindii site on the 5-HT transporter. [Pg.342]


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Computational molecular modeling

Computer assistance

Computer-Assisted Molecular

Computer-assisted

Computer-assisted molecular modeling

MODeling Assistant

Molecular computation

Molecular computer

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