Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Comparative molecular field analysis steps

Comparative molecular field analysis (CoMFA) has been used by D Angelo and lacobucci to develop a quantitative aspartame receptor pharmacophore model. This model was developed in the following three steps ... [Pg.2888]

We have briefly reviewed some concepts of molecular simulation techniques widely used in biological and physical chemistry fields but which remain not so well known in chemical engineering applications. In this work, the Lennard Jones parameters of the nitrile group -CN were optimised for the acetonitrile molecule and used with a MEP charge population analysis. Compared with experimental data, the results obtained show a good agreement and confirm the potentialities of this method in exploring macroscopic systems. The next step will then be to extend the research for other nitriles for which the data are insufficient and explore the transferability of the model developed for one nitrile molecule to other nitriles. [Pg.658]

See other pages where Comparative molecular field analysis steps is mentioned: [Pg.438]    [Pg.157]    [Pg.158]    [Pg.324]    [Pg.224]    [Pg.146]    [Pg.12]    [Pg.34]    [Pg.297]    [Pg.124]    [Pg.158]    [Pg.152]    [Pg.82]    [Pg.78]    [Pg.67]    [Pg.34]   
See also in sourсe #XX -- [ Pg.233 ]



SEARCH



Comparative Molecular

Comparative Molecular Field Analysis

Comparative analysis

Comparative field analysis

Field analysis

Molecular analysis

Molecular field analysis

© 2024 chempedia.info