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A molecular mechanics study of the intramolecular conformational equilibrium in doxorubicin and 4'-epidoxorubicin

✍ Scribed by Vincenzo Malatesta; Camillo Tosi; Roberto Fusco

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 368 KB
Volume: 128
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)80675-3

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📜 SIMILAR VOLUMES

Molecular mechanics study of conformatio

Molecular mechanics study of conformational trends in simple alcohols and ethers. II. Intramolecular hydrogen bonding

✍ Saulo A. Vázquez; Miguel A. Ríos; LuíS Carballeira 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 729 KB

In this article we present an extension of our modified MMZ(80) force field MMBMOD in which a potential function for hydrogen bonding in alcohols and ethers is included. The results of applying MM2(85), MM2(87), and MMBMOD on ethylene glycol, 2-methoxyethanol and 1,3-propanediol are reported and com

Conformation of zearalenone in solution:

Conformation of zearalenone in solution: A vicinal coupling constant and molecular mechanics study

✍ Luis Muñoz; Ricardo Riguera 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 332 KB

## Abstract Vicinal coupling constants of stereochemical significance were obtained in four solvents for zearalenone and specifically deuteriated zearalenone. Comparison with values calculated for several conformations using molecular mechanics calculations indicates that zearalenone exists in a si

A molecular mechanics study of conformat

A molecular mechanics study of conformational trends in simple alcohols and ethers. Part I: Geometric trends

✍ Saulo A. Vázquez; Miguel A. Ríos; Luis Carballeira 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 734 KB

We have modified the MM2(80) molecular mechanics force field for alcohols and ethers to reproduce geometric trends predicted by ab initio calculations with the 4-21G basis set. The results obtained with the modified force field are consistent with experimental evidence.

Conformations in solution of four 2,4,5,

Conformations in solution of four 2,4,5,7-tetramethyloctane-4,5-dicarboxylates: Molecular mechanics and NMR studies

✍ Kelvyn A. Holland; Ian D. Rae; Josephine A. Weigold 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 365 KB

Potential energy calculations (MM2), low-temperature 'H and I3C NMR spectra and 'H-'H COSY spectra are reported for four octane derivatives, the central portions of which constitute tetrasubstituted succinates. The existence of several conformers differing in stereochemistry in this central moiety i

A quantum mechanical study of the equili

A quantum mechanical study of the equilibrium between 1,4- and 1,6-dialkylcyclooctatetraenes

✍ Camillo Tosi 📂 Article 📅 1984 🏛 John Wiley and Sons 🌐 English ⚖ 375 KB

The equilibrium between three pairs of 1,4-and 1,6-dialkylcyclooctatetraenes was investigated with the two quantum mechanical algorithms, IBMOL and PCILO. PCILO computations reproduce the trend of stability within each pair of isomers obtained earlier by Allinger with molecular mechanics calculation

Determination of the conformation in sol

Determination of the conformation in solution of three 1,2-3,4-Di-O-methylenepyranoses: NMR and molecular mechanics studies

✍ Bouchra Giraud; Robert Nouguier; Carlos Jaime; Albert Virgili 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 281 KB

## Abstract The conformational analysis of three 1,2‐3,4‐di‐__O__‐Methylenepyranoses was carried out using NMR (coupling constants and homonuclear Overhauser effect) and theoretical (MM2 calculations) methods. A preferred twist–boat conformation was found.