Biomedical Engineering Reference
In-Depth Information
Table. 1 (continued)
Process
Application
Targets and references
Intermolecular interactions for
MIPs using
Cerius
version
410 and Materials Studio
Prediction of monomers
specific for the template
Theophylline (derivatives)
[
98
]; chemical warfare
agents [
65
]
Intermolecular Monte Carlo
analysis
Analysis of monomer:template
complex
Biotin [
57
]
Virtual library was first created
and then MM and QM were
performed
Three best monomers selected
using MM and QM to select
the optimum monomer and
solvent
Acetochlor [
99
]
Interactions with sulfadimidine
were calculated using
GROMACS 3.3 and
Gaussian 03
Prediction of monomers
specific for the template
Sulfadimidine [
100
]
Polymer topology studied
using PRODRG and MD
simulations using
GROMACS 3.2
Predict interaction energy
differences and identify
active binding sites
Dimethoate [
101
]
GROMACS 3.1 was used for
MD simulations
Screening of ligands that bind
to template
Morphine [
102
]
Computations for the TrpOMe-
n-DDP-complex using MD
software—HyperChem 5.1
Chiral discrimination via a
surface imprinting;
catalysis of a hydrolysis
reaction
Tryptophan methyl ester [
92
];
catalysis of hydrolysis
[
103
]
NAMD molecular dynamics
program
Prediction of behavior of MIP
Prediction of behavior MIP
[
104
]
MD simulations using the
AMBER 8
Imprinting and bulk effects
from pre-polymerization
mixtures
Dichlorophenoxyacetic acid
[
105
]; naproxen [
106
]
Quantum mechanics (QM)
HyperChemPro 60 to calculate
low energy confirmations
and electronic distributions
Analysis of the effects of the
electric charge distribution
and of the size of the
molecules on the retention
mechanism in SPE
Terbutylazine and ametryn
[
70
,
107
]
Energy minimization using
MOPAC and WebLab
ViewerLite
Analysis of interaction of
fluorescent monomer with
carboxamidrazone
substrate
N
1-benzylidene pyridine-
2-carboxamidrazones [
73
]
Virtual library of intermediates
using Chem3D Pro/
MOPAC
Optimization of monomer for
MIP
Transesterification [
71
]
Electronic energies calculated
by DFT using Gaussian 98
Choice of the best functional
monomer and solvent
Homovanillic acid [
108
]
Binding energy of monomer/
template Gaussian 98
Screening of functional
monomers for MIPs
Theophylline and its
derivatives [
67
]
(continued)
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