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Linear scaling approaches to quantum macromolecular similarity: Evaluating the similarity function

✍ Scribed by Pere Constans

Publisher: John Wiley and Sons
Year: 2002
Tongue: English
Weight: 387 KB
Volume: 23
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.10140

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✦ Synopsis

Abstract

The evaluation of the electron density based similarity function scales quadratically with respect to the size of the molecules for simplified, atomic shell densities. Due to the exponential decay of the function's atom‐atom terms most interatomic contributions are numerically negligible on large systems. An improved algorithm for the evaluation of the Quantum Molecular Similarity function is presented. This procedure identifies all non‐negligible terms without computing unnecessary interatomic squared distances, thus effectively turning to linear scaling the similarity evaluation. Presented also is a minimalist dynamic electron density model. Approximate, single shell densities together with the proposed algorithm facilitate fast electron density based alignments on macromolecules. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1305–1313, 2002

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