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New dimension indices for the characterization of the solvent‐accessible surface
Author(s) -
Torrens Francisco,
Sánchez–Marín José,
Nebot–Gil Ignacio
Publication year - 2001
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/1096-987x(20010415)22:5<477::aid-jcc1019>3.0.co;2-j
Subject(s) - extrapolation , chemistry , dimension (graph theory) , computational chemistry , dipole , molecule , solvent , statistical physics , mathematics , physics , combinatorics , mathematical analysis , organic chemistry
A method for the computation of a dimension index D is implemented in program TOPO and applied to calculate the solvent‐accessible surfaces of molecules. Our algorithm distinguishes external from internal atoms, and uses such a feature to give two fractal‐like dimension indices, D and D ′. The D ′− D difference is a sensitive method to elucidate the occurrence of atoms that are hidden to solvents. For molecules with buried atoms this difference is great (e.g., faujasite). The procedure is compared with the GEPOL code, which provides high‐quality results. TOPO systematic error can be easily corrected by simple addition of a small constant value (0.011). Correlation models between indices D and D ′, globularity, rugosity, dipole moment and other properties make clear the existence of a homogeneous molecular structure in each series. Additional applications are the extrapolation of D to infinite polymers, the variation of the D with generations of dendrimers and a revision of D for lysozyme. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 477–487, 2001