A modified ADMA linear scaling macromolecular method for enhanced detection of induced molecular shape changes

Author:

Antal Zoltan12,Mezey Paul G.34567

Affiliation:

1. Fundatia Provitam, Cluj-Napoca 400487, Romania

2. Ab Initio Research Services SRL-d, Jud Covasna 520032, Romania

3. Department of Chemistry, Memorial University of Newfoundland, St. John’s, NL, Canada

4. Department of Physics and Physical Oceanography, Memorial University of Newfoundland, St. John’s, NL, Canada

5. International Research Unit of Advanced Future Studies, Yukawa Institute for Theoretical Physics, Kyoto University, Kyoto, Japan

6. Institute of Chemistry, Eötvös University of Budapest, Budapest, Hungary

7. Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, Cluj-Napoca, Romania

Publisher

IOS Press

Subject

Computational Mathematics,Computer Science Applications,General Engineering

Reference40 articles.

1. Functional groups in quantum chemistry;Mezey;Advances in Quantum Chemistry,1996

2. P.G. Mezey, Shape In Chemistry: An Introduction to Molecular Shape and Topology, VCH Publishers, New York, 1993.

3. An alternative to the “Star Path” enhancement of the ADMA linear scaling method for protein modeling;Mezey;J Comp Chem,2017

4. Substituent effects and local molecular shape correlations;Antal;Phys Chem Chem Phys,2014

5. Electron density shape analysis of a family of through-space and through-bond interactions;Antal;Phys Chem Chem Phys,2014

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