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Volumn 2007, Issue 13, 2007, Pages 167-189

Large-ring cyclodextrins. A molecular dynamics study of the conformational dynamics and energetics of CD10, CD14 and CD26

Author keywords

AMBER; Conformational analysis; Cyclodextrins; Glycam 04 force field; Macroring shapes; Molecular dynamics

Indexed keywords


EID: 34447505062     PISSN: 1551-7012     EISSN: 14246376     Source Type: Journal    
DOI: 10.3998/ark.5550190.0008.d20     Document Type: Article
Times cited : (15)

References (64)
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    • MM3* is a modified and adapted version of Allinger's MM3 force field (Allinger, N. L.; Yuh, Y. H.; Lii, J. H. J. Am. Chem. Soc. 1989, 111, 8551.)
    • MM3* is a modified and adapted version of Allinger's MM3 force field (Allinger, N. L.; Yuh, Y. H.; Lii, J. H. J. Am. Chem. Soc. 1989, 111, 8551.)
  • 46
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    • MacroModel/BatchMin v 5, Department of Chemistry, Columbia University, New York, 1995 The AMBER* force field is a well-documented version of AMBER force field implemented in MacroModel/BatchMin v 5 (see pp. 81-82 of the BatchMin Reference Manual).
    • MacroModel/BatchMin v 5, Department of Chemistry, Columbia University, New York, 1995 The AMBER* force field is a well-documented version of AMBER force field implemented in MacroModel/BatchMin v 5 (see pp. 81-82 of the BatchMin Reference Manual).
  • 50
    • 85069129361 scopus 로고    scopus 로고
    • Case, D. A.; Pearlman, D. A.; Caldwell, J. W.; Cheatham III, T. E.; Wang, J.; Ross, W. S.; Simmerling, C. L.; Darden, T. A.; Merz, K. M.; Stanton, R, V.; Cheng, A. L.; Vincent, J. J.; Crowley, M.; Tsui, V.; Gohlke, H.; Radmer, R. J.; Duan, Y.; Pitera, J.; Massova, I.; Seibel, G. L.; Singh, U. C.; Weiner, P. K.; Kollman, P. A. AMBER 7. University of California: San Francisco 2002.
    • Case, D. A.; Pearlman, D. A.; Caldwell, J. W.; Cheatham III, T. E.; Wang, J.; Ross, W. S.; Simmerling, C. L.; Darden, T. A.; Merz, K. M.; Stanton, R, V.; Cheng, A. L.; Vincent, J. J.; Crowley, M.; Tsui, V.; Gohlke, H.; Radmer, R. J.; Duan, Y.; Pitera, J.; Massova, I.; Seibel, G. L.; Singh, U. C.; Weiner, P. K.; Kollman, P. A. AMBER 7. University of California: San Francisco 2002.
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    • Case, D. A.; Darden, T. A.; Cheatham III, T. E.; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Merz, K. M.; Wang, B.; Pearlman, D. A.; Crowley, M.; Brozell, S.; Tsui, V.; Gohlke, H.; Mongan, J.; Hornak, V.; Cui, G.; Beroza, P.; Schafmeister, C.; Caldwell, J. W.; Ross, W. S.; Kollman, P. A. AMBER 8. University of California: San Francisco 2004.
    • Case, D. A.; Darden, T. A.; Cheatham III, T. E.; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Merz, K. M.; Wang, B.; Pearlman, D. A.; Crowley, M.; Brozell, S.; Tsui, V.; Gohlke, H.; Mongan, J.; Hornak, V.; Cui, G.; Beroza, P.; Schafmeister, C.; Caldwell, J. W.; Ross, W. S.; Kollman, P. A. AMBER 8. University of California: San Francisco 2004.
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    • Toukmaji, A.; Sagui, C.; Board, J.; Darden, T. J. Chem. Phys. 2000, 113, 10913.
    • Toukmaji, A.; Sagui, C.; Board, J.; Darden, T. J. Chem. Phys. 2000, 113, 10913.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.