A computational study of the statistical mechanics of antibody-antigen conformations
Quantitative Methods
2007-05-23 v1 Biomolecules
Populations and Evolution
Abstract
We describe the representation of the chemical affinity between the antigen-combining site of the immunoglobulin molecule and the antigen molecule as the probability of the two molecules existing in a bound state. Our model is based on the identification of shape attractors in the configuration space for the joint antibody / antigen combining site sequence. We parameterize configuration space in terms of Ramachandran angles. The shape attractors allow us to construct a Markov chain whose steady state distribution gives rise to the desired attachment probability. As a result we are able to delineate the enthalpic, entropic and kinetic components of affinity and study their interactions.
Keywords
Cite
@article{arxiv.q-bio/0406012,
title = {A computational study of the statistical mechanics of antibody-antigen conformations},
author = {Patricia Theodosopoulos and Ted Theodosopoulos},
journal= {arXiv preprint arXiv:q-bio/0406012},
year = {2007}
}
Comments
12 pages, 5 figures