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Volumn 632, Issue 1-3, 2003, Pages 29-41

An approximate DFT method for QM/MM simulations of biological structures and processes

Author keywords

Combined quantum mechanical molecular methods (QM MM); Density functional theory; Density Functional Tight Binding; Molecular mechanics methods; Quantum mechanical methods; SCC DFTB

Indexed keywords

ALCOHOL DEHYDROGENASE; LIGAND; TRIOSEPHOSPHATE ISOMERASE;

EID: 0242558240     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00286-0     Document Type: Article
Times cited : (181)

References (71)
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    • 0002941206 scopus 로고    scopus 로고
    • Linear scaling methods for electronic structure calculations
    • P. Schleyer (Ed.), Wiley, New York
    • W. Yang, J.M. Perez-Jorda, Linear scaling methods for electronic structure calculations, in: P. Schleyer (Ed.), Encyclopedia of Computational Chemistry, Wiley, New York, 1998.
    • (1998) Encyclopedia of Computational Chemistry
    • Yang, W.1    Perez-Jorda, J.M.2
  • 39
    • 0344198723 scopus 로고    scopus 로고
    • The sigma MD program and a generic interface applicable to multi-functional programs with complex, hierarchical command structure
    • Tamar Schlick, Hin Hark Gan (eds.), Springer, New York
    • (b) G. Mann, R.H. Yun, L. Nyland, J. Prins, J. Board, J. Hermans, The sigma MD program and a generic interface applicable to multi-functional programs with complex, hierarchical command structure. in: Tamar Schlick, Hin Hark Gan (eds.), Computational Methods for Macromolecules: Challenges and Applications, Springer, New York, 2002.
    • (2002) Computational Methods for Macromolecules: Challenges and Applications
    • Mann, G.1    Yun, R.H.2    Nyland, L.3    Prins, J.4    Board, J.5    Hermans, J.6
  • 49
    • 85030951401 scopus 로고    scopus 로고
    • Dissertation at the University Paderborn
    • M. Elstner, Dissertation at the University Paderborn, 1998.
    • (1998)
    • Elstner, M.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.