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Volumn 75, Issue 5, 2010, Pages 1582-1588

Conformational analysis of a model for the trans-fused FGH ether rings in Brevetoxin A

Author keywords

[No Author keywords available]

Indexed keywords

BOAT CONFORMATIONS; BREVETOXINS; CHEMICAL EQUATIONS; CLASSICAL FORCE FIELDS; CONFORMATIONAL ANALYSIS; CONFORMATIONAL SEARCH; CONTINUUM SOLVENTS; FORCE FIELDS; GEOMETRY OPTIMIZATION; LOW ENERGY STRUCTURES; LOWEST ENERGY STRUCTURE; MARINE TOXINS; MONTE CARLO; SOLVENT TREATMENT;

EID: 77949309006     PISSN: 00223263     EISSN: 15206904     Source Type: Journal    
DOI: 10.1021/jo902558h     Document Type: Article
Times cited : (3)

References (28)
  • 8
    • 77949307658 scopus 로고    scopus 로고
    • Global minimum structures from each force field-solvent pair were superimposed, rmsd values of heavy atom superimposition ranged from 0.0226 (nearly perfectly superimposable) to 0.4101. In the later case, the structures are the same but with variation in the phenyl, substituent on the F'ring. See Supporting Information for rmsd values and superimpositions of the most- and least-similar comparisons.
    • Global minimum structures from each force field-solvent pair were superimposed, rmsd values of heavy atom superimposition ranged from 0.0226 (nearly perfectly superimposable) to 0.4101. In the later case, the structures are the same but with variation in the phenyl, substituent on the F'ring. See Supporting Information for rmsd values and superimpositions of the most- and least-similar comparisons.
  • 10
    • 77949280603 scopus 로고    scopus 로고
    • The size of brevetoxin A precluded a full conformational analysis with all available force fields. The OPLS2005 force field was chosen, as it is one of the newer force fields which has been shown to be compatible with the GBSA model. In addition, the lowest energy structure for 3 on this force field contains a twist-crown G-ring although the crown and boat-chair conformations are not too much higher in energy. Fifty-five thousand LM:MC steps were performed. Full details of the conformational search for brevetoxin A can be found in the Supporting Information.
    • The size of brevetoxin A precluded a full conformational analysis with all available force fields. The OPLS2005 force field was chosen, as it is one of the newer force fields which has been shown to be compatible with the GBSA model. In addition, the lowest energy structure for 3 on this force field contains a twist-crown G-ring although the crown and boat-chair conformations are not too much higher in energy. Fifty-five thousand LM:MC steps were performed. Full details of the conformational search for brevetoxin A can be found in the Supporting Information.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.