Universal Method for Electrostatic Interaction Energies Estimation with Charge Penetration and Easily Attainable Point Charges-Reference-Cited by-同舟云学术

Universal Method for Electrostatic Interaction Energies Estimation with Charge Penetration and Easily Attainable Point Charges

Published:2018-10-25 Issue:12 Volume:14 Page:6336-6345
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Bojarowski Sławomir A.¹,Kumar Prashant¹^ORCID,Wandtke Claudia M.²,Dittrich Birger³,Dominiak Paulina M.¹^ORCID

Affiliation:

1. Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, ul. Żwirki i Wigury 101, 02-089 Warszawa, Poland

2. Institut fur Anorganische Chemie, Georg-August-Universitat, Tammannstrasse 4, 37077 Göttingen, Germany

3. Anorganische Chemie und Strukturchemie, Heinrich-Heine Universitat Düsseldorf, Universitatsstrasse 1, Gëbaude 26.42.01.21, 40225 Düsseldorf, Germany

Funder

Narodowe Centrum Nauki

Department of Chemistry, University of Warsaw

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00781

Reference53 articles.

1. Interplay of point multipole moments and charge penetration for intermolecular electrostatic interaction energies from the University at Buffalo pseudoatom databank model of electron density

2. The Theory of Intermolecular Forces

3. Combining crystallographic information and an aspherical-atom data bank in the evaluation of the electrostatic interaction energy in an enzyme–substrate complex: influenza neuraminidase inhibition

4. A Theoretical Databank of Transferable Aspherical Atoms and Its Application to Electrostatic Interaction Energy Calculations of Macromolecules

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