Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances
Version of Record online: 21 MAY 2013
Copyright © 2013 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 34, Issue 21, pages 1797–1799, 5 August 2013
How to Cite
How to cite this article: W. Beker, K. M. Langner, E. Dyguda-Kazimierowicz, M. Feliks, W. A. Sokalski, J. Comput. Chem. 2013, 34, 1797–1799. DOI: 10.1002/jcc.23326
- Issue online: 27 JUN 2013
- Version of Record online: 21 MAY 2013
- Manuscript Accepted: 19 APR 2013
- Manuscript Revised: 17 APR 2013
- Manuscript Received: 28 FEB 2013
- Wrocław Research Centre EIT+ (under the project BIOMED “Biotechnologies and advanced medical technologies” financed from EUROPEAN Regional Development Fund Operational Programme Innovative Economy 1.1.2 and Wrocław University of Technology) . Grant Number: POIG 01.01.02-002-003/08-00
Additional Supporting Information may be found in the online version of this article.
Table S1. Equilibrium contacts (in Å) predicted by force field (FF) and by MP2 calculations for urokinase inhibitors, as reported before . Short contacts, for which Req(FF) < Req(MP2), are marked in bold font.
Table S2. Success rate Npred of predicting the relative stability of dimer pairs at equilibrium geometry for all 66 complexes in S66, using the CAMM expansion truncated at 1/Rn terms up to n=6, as a function of the factor R/Req scaling the shortest intermolecular contact. Best results are marked in bold font.
Figure S1. Success rate Npred of predicting the relative stability of dimer pairs at equilibrium geometry for all 66 complexes in S66, using several approximate methods and as a function of the factor R/Req scaling the shortest intermolecular contact.
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