First steps towards quantum refinement of protein X-ray structures

Quantum Simulations of Materials and Biological Systems

Volumn , Issue , 2012, Pages 87-120

  Goerigk, Lars ^a   Falklöf, Olle ^b   Collyer, Charles A ^c   Reimers, Jeffrey R ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

^b LINKÖPING UNIVERSITY   (Sweden)

^c UNIVERSITY OF SYDNEY   (Australia)

Author keywords

Dispersion corrected density functional theory; Ensemble refinement; Linear scaling dft; Lysozyme; Protein refinement

Indexed keywords

COMPUTATION THEORY; DISPERSIONS; ENZYMES; MOLECULES; QUANTUM CHEMISTRY; X RAYS;

COMPUTATIONAL CAPABILITY; DISPERSION-CORRECTED DENSITY FUNCTIONAL; ENSEMBLE REFINEMENT; LINEAR SCALING; MULTIPLE CONFIGURATIONS; QUANTUM CHEMICAL APPROACH; QUANTUM-CHEMICAL METHODS; STRUCTURAL VARIABILITY;

DENSITY FUNCTIONAL THEORY;

EID: 84918827333     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1007/978-94-007-4948-1_6     Document Type: Chapter

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