Computational Approaches in the Design of Synthetic Receptors - Designing Receptors for the Next Generation of Biosensors - page 129

2.10 Examples of Chemometrics Methods Used in MIP Design . . . . ................... 155
2.11 Examples of Neural Network Methods Used in MIP Design . . . . . . . . . . . . . . . . . . . . . 155
3 Conclusion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 156
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 157

Acronyms and Further Descriptions

“ab initio” Latin term meaning “from the beginning”

D E Binding energy

2-VP 2-Vinyl pyridine
4-VP 4-Vinyl pyridine
AA Acrylic acid
Accelrys DS viewer Modeling and simulation tools for drug discovery
Agile molecule A three-dimensional molecular viewer which shows molec-

ular models and provides geometry editing capabilities

AHLs 3-Oxo-C6-acyl-homoserine lactone

ALM Allylamine

AMBER Assisted model building with energy refinement refers to a

MM force field for the simulation of biomolecules and a
package of molecular simulation programs

AMPSA 2-Acrylamido-2-methyl-1-propanesulfonic acid

B3LYP Becke 3-parameter, Lee, Yang and Parr, a density func-

tional method

Bite-and-Switch “Bite-and-Switch” is defined in terms of polymer's ability

to bind the template (bite) and generate the signal (switch)

BLAs b -Lactam antibiotics

B-Me Biotin methyl ester

CAChe MOPAC A general-purpose semiempirical molecular orbital pack-

age for the study of chemical structures and reactions

Cerius A software to visualize structures, predict the properties and

behavior of chemical systems refine structural models
(Molecular Simulations Inc.)

Chem 3D A software that provides visualization and display of

molecular surfaces, orbitals, electrostatic potentials, charge
densities, and spin densities ( http://www.cambridgesoft.
com/ )

DFT Density functional theory

Dielectric constant A measure of the ability of a material to store a charge from

an applied electromagnetic field and then transmit that
energy

DMAEM Dimethyl aminoethyl methacrylate

DOCK Program that addresses the problem of “docking”

molecules to each other. It explores ways in which two
molecules, such as a drug and an enzyme or protein recep-
tor, might fit together