Parameterization of a drug molecule with a halogen σ-hole particle using ffTK: Implementation, testing, and comparison-Reference-Cited by-同舟云学术

Parameterization of a drug molecule with a halogen σ-hole particle using ffTK: Implementation, testing, and comparison

Published:2020-10-28 Issue:16 Volume:153 Page:164104
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Pang Yui Tik¹^ORCID,Pavlova Anna¹^ORCID,Tajkhorshid Emad²^ORCID,Gumbart James C.¹^ORCID

Affiliation:

1. School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332, USA

2. NIH Center for Macromolecular Modeling and Bioinformatics, Beckman Institute for Advanced Science and Technology, Department of Biochemistry, and Center for Biophysics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/5.0022802

Reference53 articles.

1. The Halogen Bond

2. A New Generation of SpecificTrypanosoma cruzi trans-Sialidase Inhibitors

3. Synthesis, Cruzain Docking, and in vitro Studies of Aryl-4-Oxothiazolylhydrazones AgainstTrypanosoma cruzi

4. Discovery and Cocrystal Structure of Benzodiazepinedione HDM2 Antagonists That Activate p53 in Cells

5. 1,4-Benzodiazepine-2,5-diones as small molecule antagonists of the HDM2–p53 interaction: discovery and SAR

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