Calculating binding free energies of host–guest systems using the AMOEBA polarizable force field-Reference-Cited by-同舟云学术

Calculating binding free energies of host–guest systems using the AMOEBA polarizable force field

Published:2016 Issue:44 Volume:18 Page:30261-30269
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bell David R.¹²³⁴,Qi Rui¹²³⁴,Jing Zhifeng¹²³⁴^ORCID,Xiang Jin Yu⁵⁶⁷⁴,Mejias Christopher⁸⁹¹⁰⁴,Schnieders Michael J.¹¹¹²¹³⁴,Ponder Jay W.⁸⁹¹⁰⁴,Ren Pengyu¹²³⁴

Affiliation:

1. Department of Biomedical Engineering

2. The University of Texas at Austin

3. Austin

4. USA

5. Department of Biochemistry and Molecular Biophysics

6. Washington University in St. Louis

7. St. Louis

8. Department of Chemistry

9. Washington University in Saint Louis

10. Saint Louis

11. Department of Biomedical Engineering and Department of Biochemistry

12. University of Iowa

13. Iowa City

Abstract

Cucurbit[7]uril host–guest binding free energies are investigated using the AMOEBA polarizable force field.

Funder

National Science Foundation

National Institutes of Health

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP02509A

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5. Docking and scoring in virtual screening for drug discovery: methods and applications

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