An evaluation of the GLYCAM06 and MM3 force fields, and the PM3-D molecular orbital method for modelling prototype carbohydrate-aromatic interactions

Journal of Molecular Graphics and Modelling

Volumn 29, Issue 3, 2010, Pages 321-325

  Ramraj, Anitha ^a   Raju, Rajesh K ^a   Wang, Qiantao ^a   Hillier, Ian H ^a   Bryce, Richard A ^a   Vincent, Mark A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

Carbohydrate aromatic interactions; Force field; GLYCAM06; MM3; PM3 D

Indexed keywords

AROMATIC INTERACTIONS; FORCE FIELDS; GLYCAM06; MM3; PM3-D;

AROMATIC COMPOUNDS; AROMATIZATION; CARBOHYDRATES; GLUCOSE; MOLECULAR MODELING; MOLECULAR ORBITALS; TOLUENE;

COMPLEXATION;

AROMATIC COMPOUND; CARBOHYDRATE; FUCOSE; GLUCOSE; PARA CRESOL; SKATOLE; TOLUENE;

ACCURACY; ARTICLE; CALCULATION; DENSITY FUNCTIONAL THEORY; EVALUATION; MOLECULAR INTERACTION; MOLECULAR MODEL; PRIORITY JOURNAL; STRUCTURE ANALYSIS;

CARBOHYDRATES; COMPUTER SIMULATION; FUCOSE; GLUCOSE; HYDROCARBONS, AROMATIC; INDOLES; MODELS, MOLECULAR; TOLUENE;

EID: 78649636667     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2010.07.004     Document Type: Article

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