Geometry optimization of large biomolecules in redundant internal coordinates

Journal of Chemical Physics

Volumn 113, Issue 16, 2000, Pages 6566-6572

  Paizs, Béla ^a   Baker, Jon ^b   Suhai, Sandor ^a   Pulay, Peter ^b  

^a GERMAN CANCER RESEARCH CENTER DKFZ   (Germany)

^b UNIVERSITY OF ARKANSAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; ATOMS; CONVERGENCE OF NUMERICAL METHODS; EIGENVALUES AND EIGENFUNCTIONS; ITERATIVE METHODS; LINEAR EQUATIONS; MATHEMATICAL TRANSFORMATIONS; MATRIX ALGEBRA; OPTIMIZATION; POLYPEPTIDES; PROTEINS;

BIOMOLECULES; CHOLESKY FACTORIZATION TECHNIQUE; INTERNAL COORDINATE OPTIMIZATION; ITERATIVE COORDINATE BACK TRANSFORMATION;

MOLECULES;

EID: 0034295238     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1308551     Document Type: Article

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