Theoretical Investigation of Tautomeric Equilibria for Isonicotinic Acid, 4-Pyridone, and Acetylacetone in Vacuo and in Solution-Reference-Cited by-同舟云学术

Theoretical Investigation of Tautomeric Equilibria for Isonicotinic Acid, 4-Pyridone, and Acetylacetone in Vacuo and in Solution

Published:2007-05-24 Issue:4 Volume:3 Page:1249-1266
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Nagy Peter I.¹,Alagona Giuliano¹,Ghio Caterina¹

Affiliation:

1. Department of Medicinal and Biological Chemistry and Center for Drug Design and Development, The University of Toledo, Toledo, Ohio 43606-3390, and CNR-IPCF, Institute for Physico-Chemical Processes, Molecular Modeling Lab, Via Moruzzi 1, I-56124 Pisa, Italy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct6002252

Reference72 articles.

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4. DFT-based molecular dynamics as a new tool for computational biology: First applications and perspective

5. Theoretical investigations on the solvation process

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