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Effect of potential binding site overlap to binding of cellulose to cellulose: a two‐dimensional simulation
Author(s) -
Sild Veljo,
Ståhlberg Jerry,
Pettersson Göran,
Johansson Gunnar
Publication year - 1996
Publication title -
febs letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.593
H-Index - 257
eISSN - 1873-3468
pISSN - 0014-5793
DOI - 10.1016/0014-5793(95)01420-9
Subject(s) - anisotropy , square lattice , lattice (music) , saturation (graph theory) , binding site , cellulose , chemistry , binding constant , lattice constant , thermodynamics , crystallography , computational chemistry , statistical physics , materials science , mathematics , physics , combinatorics , organic chemistry , optics , biochemistry , acoustics , ising model , diffraction
A computer simulation model for the binding of ligands to a totally anisotropic surface (infinite two‐dimensional square lattice) with overlapping binding sites has been developed. The validity of the simulation has been proven by comparison with cases where the correct results are known. The simulation of kinetics shows that when the lattice is close to saturation, the true equilibrium state is reached extremely slowly due to a lot of rearranging of the ligands on the lattice. Based on these findings, the terms ‘apparent saturation’ and ‘apparent maximum coverage’ have been introduced and defined. The largest discrepancies between ‘apparent maximum coverage’ and the theoretically predicted value were observed for tigands of large size and/or irregular shape. As an example, the model has been applied to describe the binding of cellobiohydrolase‐I core to Avicel. A formula for calculation of the intrinsic binding constant, maximal binding capacity and specific surface of cellulose from real binding data has been derived.