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Structure molecular modeling

In order to correlate the solid state and solution phase structures, molecular modelling using the exciton matrix method was used to predict the CD spectrum of 1 from its crystal structure and was compared to the CD spectrum obtained in CHC13 solutions [23]. The matrix parameters for NDI were created using the Franck-Condon data derived from complete-active space self-consistent fields (CASSCF) calculations, combined with multi-configurational second-order perturbation theory (CASPT2). [Pg.233]

Parallel and antiparallel self-assembly can be differentiated by voltage dependence Parallel self-assembly of asymmetric monomers gives voltage-sensitive, antiparallel self-assembly voltage-insensitive synthetic ion channels and pores [9]. Other indirect evidence from function such as inner diameters from Hill analysis of single-channel conductance (Section 11.3.3) or other size exclusion experiments is often used to support indications for supramolecular active structures molecular modeling can be of help as well [3, 4, 10]. [Pg.415]

Co-expression in E. coli with human cytochrome P450 NADPH reductase Molecular model based on CP2C5 structure Molecular model based on CYP102 structure... [Pg.1623]

Key words Ramachandran map - Protein structure -Molecular modeling - Conformational analysis... [Pg.99]

Keywords Chemical structure Molecular modelling Chemical databases Open-... [Pg.1]


See other pages where Structure molecular modeling is mentioned: [Pg.677]    [Pg.160]    [Pg.205]    [Pg.178]    [Pg.88]    [Pg.342]    [Pg.29]    [Pg.210]    [Pg.19]    [Pg.705]    [Pg.238]    [Pg.1175]    [Pg.814]    [Pg.55]    [Pg.1]    [Pg.311]    [Pg.190]    [Pg.326]    [Pg.238]    [Pg.110]   
See also in sourсe #XX -- [ Pg.11 , Pg.518 ]




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