Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models

Journal of Computational Chemistry

Volumn 33, Issue 29, 2012, Pages 2340-2350

  Mishra, Sushil Kumar ^a   Sund, Johan ^b   Åqvist, Johan ^b   Koča, Jaroslav ^a  

^a MASARYK UNIVERSITY   (Czech Republic)

^b UPPSALA UNIVERSITY   (Sweden)

Author keywords

free energy; linear interaction energy; molecular dynamics; Pseudomonas aeruginosa lectin II; Ralstonia solanacearum lectin; saccharides

Indexed keywords

BINDING FREE ENERGY; CALCIUM IONS; COMPUTATIONAL PREDICTIONS; INTERACTION ENERGIES; ION INTERACTIONS; LIGAND BINDING; PROTEIN ENGINEERING; PSEUDOMONAS AERUGINOSA; RALSTONIA SOLANACEARUM; SACCHARIDES;

BACTERIA; BINDING ENERGY; BIOCATALYSTS; FREE ENERGY; GENETIC ENGINEERING; LIGANDS; METAL IONS; MOLECULAR DYNAMICS;

GLUCOSE;

LECTIN; LIGAND; MONOSACCHARIDE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS; PSEUDOMONAS AERUGINOSA; RALSTONIA SOLANACEARUM; THERMODYNAMICS;

LECTINS; LIGANDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; MONOSACCHARIDES; PSEUDOMONAS AERUGINOSA; RALSTONIA SOLANACEARUM; THERMODYNAMICS;

EID: 84867077714     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23081     Document Type: Article

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