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Volumn 21, Issue 16, 2000, Pages 1433-1441

Aspects of Hybrid QM/MM Calculations: The Treatment of the QM/MM Interface Region and Geometry Optimization with an Application to Chorismate Mutase

Author keywords

Chorismate mutase; Enzyme catalysis; Geometry optimization; Hybrid methods; Link atoms

Indexed keywords


EID: 0001664117     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/1096-987X(200012)21:16<1433::AID-JCC2>3.0.CO;2-P     Document Type: Article
Times cited : (94)

References (65)
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    • available for download
    • Shanno, D. F.; Phua, K. H. Conmin, 1980; available for download at http://www.netlib.org/toms/500.
    • (1980) Conmin
    • Shanno, D.F.1    Phua, K.H.2
  • 46
    • 0003689963 scopus 로고
    • with contributions from R. D. Amos, R. J. Buenker, H. J. J. van Dam, M. Dupuis, N. C. Handy, I. H. Hillier, P. J. Knowles, V. Bonacic-Koutecky, W. von Niessen, R. J. Harrison, A. P. Rendell, V. R. Saunders, A. J. Stone, and A. H. de Vries. The package is derived from the original GAMESS code due to M. Dupuis, D. Spangler, and J. Wendoloski, Program No. QG01 (GAMESS)
    • GAMESS-UK is a package of ab initio programs written by M. F. Guest, J. H. van Lenthe, J. Kendrick, K. Schoffel, and P. Sherwood, with contributions from R. D. Amos, R. J. Buenker, H. J. J. van Dam, M. Dupuis, N. C. Handy, I. H. Hillier, P. J. Knowles, V. Bonacic-Koutecky, W. von Niessen, R. J. Harrison, A. P. Rendell, V. R. Saunders, A. J. Stone, and A. H. de Vries. The package is derived from the original GAMESS code due to M. Dupuis, D. Spangler, and J. Wendoloski, NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS), 1980.
    • (1980) NRCC Software Catalog , vol.1
    • Guest, M.F.1    Van Lenthe, J.H.2    Kendrick, J.3    Schoffel, K.4    Sherwood, P.5
  • 52
    • 85037499978 scopus 로고    scopus 로고
    • Ph.D. Thesis, University of Manchester
    • Hindle, S. A. Ph.D. Thesis, University of Manchester (2000).
    • (2000)
    • Hindle, S.A.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.