Antibody-ligand interactions: computational modeling and correlation with biophysical measurements. Academic Article

abstract

• Several new aspects of computer-assisted molecular modeling strategies and biophysical techniques, such as fluorescence spectroscopy, circular dichroism, and absorption spectroscopy, have proved useful in the analysis and description of antibody-ligand interactions. The molecular features involved in determining the specificity of antibody-ligand interactions, such as electrostatics (e.g. partial charges, salt bridges, p-cation motifs), hydrogen-bonds, polarization, hydrophobic interactions, hydration and solvation effects, entropy, and kinetics can be identified using a battery of biophysical techniques. An understanding of these parameters is essential to our use of antibodies as tools in high throughput screening of chemical libraries for the discovery of novel compounds.

authors

• Ioerger, Thomas

published proceedings

• Comb Chem High Throughput Screen

author list (cited authors)

• Linthicum, D. S., Tetin, S. Y., Anchin, J. M., & Ioerger, T. R.

citation count

• 1

complete list of authors

• Linthicum, DS||Tetin, SY||Anchin, JM||Ioerger, TR

publication date

• August 2001

publisher

• BENTHAM SCIENCE PUBLISHERS  Publisher

published in

• Combinatorial Chemistry and High Throughput Screening  Journal

keywords

• Antibodies
• Computer Simulation
• Ligands
• Models, Molecular
• Protein Conformation
• Static Electricity

PubMed Central ID

• 11472232

Digital Object Identifier (DOI)

• 10.2174/1386207013330995

start page

• 439

end page

• 449

volume

• 4

issue

• 5

URL

• http%3A%2F%2Fdx.doi.org%2F10.2174%2F1386207013330995