A computational study of the statistical mechanics of antibody-antigen conformations

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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.
12 pages, 5 figures

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Quantitative Methods, Biomolecules, Populations and Evolution

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http://salesiana.dossiersoluciones.com/handle/123456789/88366

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/q-bio/0406012
 http://arxiv.org/abs/q-bio/0406012

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arXiv