Theoretical and computational strategies for rational molecularly imprinted polymer design.
The further evolution of molecularly imprinted polymer science and technology necessitates the development of robust predictive tools capable of handling the complexity of molecular imprinting systems. A combination of the rapid growth in computer power over the past decade and significant software developments have opened new possibilities for simulating aspects of the complex molecular imprinting process. We present here a survey of the current status of the use of in silico-based approaches to aspects of molecular imprinting. Finally, we highlight areas where ongoing and future efforts should yield information critical to our understanding of the underlying mechanisms sufficient to permit the rational design of molecularly imprinted polymers.
Nicholls
Ian A
IA
Bioorganic and Biophysical Chemistry Laboratory, School of Pure & Applied Natural Sciences, University of Kalmar, SE-391 82 Kalmar, Sweden. ian.nicholls@hik.se
Andersson
Håkan S
HS
Charlton
Christy
C
Henschel
Henning
H
Karlsson
Björn C G
BC
Karlsson
Jesper G
JG
O'Mahony
John
J
Rosengren
Annika M
AM
Rosengren
K Johan
KJ
Wikman
Susanne
S
D015374:Biosensing Techniques; D008958:Models, Molecular; D054802:Molecular Imprinting / Q000379:methods*; D011108:Polymers / Q000737:chemistry; D011789:Quantum Theory; D013816:Thermodynamics
D011108:Polymers