Blind Prediction of Binding Affinities for Charged Supramolecular Host–Guest Systems: Achievements and Shortcomings of DFT-D3-Reference-Cited by-同舟云学术

Blind Prediction of Binding Affinities for Charged Supramolecular Host–Guest Systems: Achievements and Shortcomings of DFT-D3

Published:2014-03-17 Issue:12 Volume:118 Page:3431-3440
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Sure Rebecca¹,Antony Jens¹,Grimme Stefan¹

Affiliation:

1. Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstr. 4, D-53115 Bonn, Germany

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp411616b

Reference41 articles.

1. Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies

2. Supramolecular Chemistry

Cited by 78 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. In-vitro antioxidant and antidiabetic effects of Rorippa indica (L.) extract and fractions with molecular docking, dynamics simulation, ADMET, and PASS studies;Journal of Molecular Structure;2024-11

2. Antioxidant and antidiabetic effects of Flemingia macrophylla leaf extract and fractions: In vitro, molecular docking, dynamic simulation, pharmacokinetics, and biological activity studies;BioResources;2024-06-05

3. Evaluation of the antioxidant, thrombolytic, and antimicrobial effects of Corchorus aestuans L. leaf extracts: an in-vitro and in-silico study;South African Journal of Botany;2024-01

4. A new Cu-halide organic-inorganic hybrid compound's synthesis, single-crystal X-ray diffraction, vibrational investigations, optical characteristics, and DFT calculation: (C12H20N2)CuCl4;Materials Today Communications;2023-08

5. DFT simulation of the Raman spectrum of single layer graphene;Journal of Physics: Conference Series;2023-05-01