✦ LIBER ✦

Accurate prediction of the relative energies of the six tautomers of uracil

✍ Scribed by Martin J. Scanlan; Ian H. Hillier

Publisher: Elsevier Science
Year: 1983
Tongue: English
Weight: 229 KB
Volume: 98
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(83)80238-3

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Toward accurate relative energy predicti

Toward accurate relative energy predictions of the bioactive conformation of drugs

✍ Keith T. Butler; F. Javier Luque; Xavier Barril 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 503 KB

## Abstract Quantifying the relative energy of a ligand in its target‐bound state (i.e. the bioactive conformation) is essential to understand the process of molecular recognition, to optimize the potency of bioactive molecules and to increase the accuracy of structure‐based drug design methods. Th

MNDO study of the tautomers of nucleic b

MNDO study of the tautomers of nucleic bases: Part I. Uracil, thymine and cytosine

✍ Andrzej Buda; Andrzej Syguła 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 643 KB

Highly Accurate CCSD(T) and DFT–SAPT Sta

Highly Accurate CCSD(T) and DFT–SAPT Stabilization Energies of H-Bonded and Stacked Structures of the Uracil Dimer

✍ Michal Pitoňák; Kevin E. Riley; Pavel Neogrády; Pavel Hobza 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 308 KB 👁 1 views

Accurate determination of the dissociati

Accurate determination of the dissociation energies of alkali halides

✍ N.J.A. Van Veen; M.S. De Vries; A.E. De Vries 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 233 KB

Accurate ab initio predictions of the di

Accurate ab initio predictions of the dissociation energy and heat of formation of first-row hydrides

✍ J.M.L. Martin; J.P. François; R. Gijbels 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 389 KB

On the structures and relative energies

On the structures and relative energies of CH3F⨥ isomers

✍ Willem J. Bouma; Brian F. Yates; Leo Radom 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 345 KB

Ab initio calculations have identified two isomers in the CH3F -+ potential energy surface, one corresponding to ionized fluoromethane (CH3F +. ) and the other to the methylenefluoronium radical cation (CH2FH-+). The latter is predicted to lie lower in energy by 46 kJ mol-1. Examination of rearrange