Publication details
Free energy calculations on Pseudomonas aeruginosa lectin PA-IIL complexed with various carbohydrates
| Authors | |
|---|---|
| Year of publication | 2009 |
| Type | Article in Proceedings |
| Conference | Current chemistry and biochemistry of carbohydrates |
| MU Faculty or unit | |
| Citation | |
| Field | Biochemistry |
| Keywords | binding free energy; thermodynamic integration; carbohydrates; lectin; pseudomonas aeruginosa |
| Description | Aim of this work are calculations of free binding energy of PA-IIL lectin-carbohydrate complexes employing molecular dynamics and thermodynamic integration methods. Accuracy of calculated values is evaluated by comparison with experimental (ITC) values. |
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