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

Journal of Computational Chemistry

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

  Hall, Richard J ^a   Hindle, Sally A ^a   Burton, Neil A ^a   Hillier, Ian H ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

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

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