Conformational search of antisense nucleotides

Stefano Alcaro, Andrea Tafi, Francesco Ortuso, Lucyna A. Woniak, E. Gács-Baitz, Maurizio Botta

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

A preliminary MMFF implementation of selenium atom parameters necessary to model the nucleoside 1 is reported. X-ray structures of two compounds 1 and 2 have been used as references. Ab initio methods have been adopted for checking torsional energy profile and charge distribution. Monte Carlo calculations and energy minimization in solvation complete the conformational search.

Original languageEnglish
Pages (from-to)2273-2277
Number of pages5
JournalBioorganic and Medicinal Chemistry Letters
Volume11
Issue number17
DOIs
Publication statusPublished - Sep 3 2001

Fingerprint

Charge distribution
Solvation
Selenium
Nucleosides
Nucleotides
X-Rays
X rays
Atoms

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Biology
  • Organic Chemistry
  • Drug Discovery
  • Pharmaceutical Science

Cite this

Conformational search of antisense nucleotides. / Alcaro, Stefano; Tafi, Andrea; Ortuso, Francesco; Woniak, Lucyna A.; Gács-Baitz, E.; Botta, Maurizio.

In: Bioorganic and Medicinal Chemistry Letters, Vol. 11, No. 17, 03.09.2001, p. 2273-2277.

Research output: Contribution to journalArticle

Alcaro, Stefano ; Tafi, Andrea ; Ortuso, Francesco ; Woniak, Lucyna A. ; Gács-Baitz, E. ; Botta, Maurizio. / Conformational search of antisense nucleotides. In: Bioorganic and Medicinal Chemistry Letters. 2001 ; Vol. 11, No. 17. pp. 2273-2277.
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