Biomedical Engineering Reference
In-Depth Information
Table. 1 (continued)
Process
Application
Targets and references
Gaussian 03/B3LYP used in
monomer/template
interaction
Influence of porogens on MIP
performance
Nicotinamide [
66
]
DFT method with the hybrid
B3LYP exchange-
correlation
Interaction between template
and monomers
Harmane [
109
]
Ab initio DFT calculations,
methods
Interaction between template
and functional monomers
TNT[
110
]
Quantum chemical methods
Semiempirical AM1 method—
MO calculations using
CAChe and MOPAC.
Calculation of a complex
between (
S
)-nilvadipine
and 4-vinyl pyridine
(
S
)-nilvadipine [
111
]
Semiempirical AM1 method
Composition, binding energies
calculated between
template and monomers for
MIP design
Cocaine[
112
];
N,O
dibenzylcarbamate [
97
];
theophylline [
67
]; Quinine,
arginine, ornithine, lysine
citrulline [
113
]
Semiempirical AM1 method
Molecular geometries of
buffers optimized for
template
Metformin [
114
]
Optimization by Gaussian 94
quantum software and
MP2/6-31G//HF/6-31G,
PM3 methods, Gaussian 03,
and B3LYP
Relationship for binding
energies of complexes of
templates and MMA
correlated with retention
times and imprinting
factors
Picolinamide, nicotinamide,
iso
-nicotinamide [
115
]
N
-(4-isopropylphenyl)-
N
0
-
butyleneurea [
116
]
B3LYP/6-311G method
adopted based on
geometries of the structures
and Mulliken charges
Evaluation of the ligand
recognition mechanisms
using and Mulliken charges
Emperical PM3 method
Optimization of a monomer:
template
Trichlorophenol [
117
];
naproxen [
118
];
picolinamid [
119
]
Emperical PM3 method
Computation of adsorption
coefficient of bile acids
Sodium taurocholate [
88
]
Emperical PM3 method (HF/6-
31G based thery)
Strengths of hydrogen bonds
formed between polymer
and ligand
Phenol and thiophenol [
120
]
transesterification catalysis
[
71
]
Emperical PM3 method
Modeling pre-polymerization
complex and modeling
binding site
Nicotinamide or
iso
-
nicotinamide [
115
]
PWC/DNP calculations
Computation of binding sites
on MIP
Rh-amine complex imprinted
silicate system [
121
]
Chemometrics and neural network methods
Chemometric Design Expert
software used for factorial
data
Optimization of the pre-
polymerization mixture
Sulfonamide [
74
]
(continued)
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