Free energy calculations of biopolymeric systems at cellular interface

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Title: Free energy calculations of biopolymeric systems at cellular interface
Author: Yang, Tianyi
Abstract: Cells interact with both tethered and motile ligands in their extra -cellular environment , which mediates , initiates and regulates a series of cellular functions , such as cell adhesion , migration , morphology , proliferation , apoptosis , bi -directional signal transduction , tissue homeostasis , wound healing among others . A fundamental understanding of the thermodynamics of receptor -mediated cell interaction is necessary not only from the aspect of physiology , but also for bioengineering applications , e .g . drug discovery , tissue engineering and biomaterial fabrication . Our models on free energy calculations of receptor mediated cell -matrix interactions supplement computational endeavors based on continuum mechanics . By incorporating conformational , entropic , solvation , steric effect , implicit and explicit interactions of receptors and extra -cellular ligand molecules , we can predict free energy , chemical equilibrium constant of binding , spatial and conformational distributions of biopolymers , adhesion force as functions of a set of key variables , e .g . surface coverage of receptor , interaction distance between cell and substrate , specific binding energy , implicit interaction strength , constraint in ligand’s conformation , size of motile nano -ligand , aggregation of receptors , sliding velocity relative to fluid . Our work has improved understanding of phenomena in cell -matrix interactions at both cellular and the molecular scales .
URI: http : / /hdl .handle .net /2152 /7477
Date: 2010-05-26

Citation

Free energy calculations of biopolymeric systems at cellular interface. Doctoral dissertation, The University of Texas at Austin. Available electronically from http : / /hdl .handle .net /2152 /7477 .

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