Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances-Reference-Cited by-同舟云学术

Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances

Published:2013-05-21 Issue:21 Volume:34 Page:1797-1799
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Beker Wiktor¹,Langner Karol M.²,Dyguda-Kazimierowicz Edyta¹,Feliks Mikołaj³,Sokalski W. Andrzej¹

Affiliation:

1. Institute of Physical and Theoretical Chemistry, Department of Chemistry, Wrocław University of Technology; 50-370 Wrocław, Poland

2. Leiden Institute of Chemistry, 2300 RA Leiden University; Leiden, The NetherlandsDpt. Molecular Physiology and Biological Physics, University of Virginia, Charlottesville, VA 22908, USA

3. Institut de Biologie Structurale, F-38027; Grenoble France

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.23326/fullpdf

Reference19 articles.

1. Hydrogen Bonding and π-Stacking: How Reliable are Force Fields? A Critical Evaluation of Force Field Descriptions of Nonbonded Interactions

2. Molecular Orbital Calculations of Water Clusters on Counterpoise-Corrected Potential Energy Surfaces

3. Potential Energy Surface for the Benzene Dimer. Results of ab Initio CCSD(T) Calculations Show Two Nearly Isoenergetic Structures: T-Shaped and Parallel-Displaced

4. The molecular basis of urokinase inhibition: from the nonempirical analysis of intermolecular interactions to the prediction of binding affinity

5. Origins of the Activity of PAL and LAP Enzyme Inhibitors: Toward Ab Initio Binding Affinity Prediction

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