Employment of free energy calculations to estimation of carbohydrates affinities towards PA-IIL superfamily lectins
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| Year of publication | 2010 |
| Type | Conference abstract |
| MU Faculty or unit | |
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| Description | Binding free energy is the important thermodynamic property used for description of affinity of ligand to receptor. It is used in drug design for fast qualitative ranking of drug-like compounds. Experimental laboratory procedure leading to acquirement of binding free energy is multi step approach, which is long and possibly without results. Problems with purification and obtaining of efficient concentration of sample for measurement of thermodynamic parameters are most common. Thus free energy calculations are convenient supply laboratory measurements. When 3D structure of ligand receptor complex is available, then binding free energies can be calculated. Moreover affinities of structurally similar ligands can be then easily calculated. Most demanding objective in this field is preparation of universal procedure for calculations of carbohydrate affinities to lectins. |
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