Computational methods for calculation of binding free energy for ligand-receptor complexes

Aleksandra Miszkiel

Computational methods for calculation of binding free energy for ligand-receptor complexes

Abstract

Accurate description of the molecular complexes energetic influence is required for understanding of many biological functions carried out by proteins. Therefore, estimation of binding free energy for ligand-receptor complexes is of highest importance for structure-based ligand design and drug discovery approaches.Experimental methods of determination of difference in Gibbs'es free energy have many limitations. Thus, computational methods such as ab initio quantum calculations or molecular dynamics simulations, gaining on efficiency and accuracy with development of computer science, constitute a good alternative.The review briefly presents four of the most widely practiced techniques of the binding free energy calculation: empirical binding free energy functions, free energy perturbation (FEP) method, Linear Interaction Energy (LIE) method, Molecular Mechanics/Poisson-Boltzmann Surface Area (MM/PBSA) and the Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) methods.

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Aleksandra Miszkiel

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Category:: Conference activity
Type:: publikacja w wydawnictwie zbiorowym recenzowanym (także w materiałach konferencyjnych)
Title of issue:: 14th International Symposium of Students and Young Mechanical Engineers :Advances in Chemical and Mechanical Engineering, Gdansk, 5th-7th May 2011. - Vol. 2/2 strony 92 - 97
Language:: English
Publication year:: 2011
Bibliographic description:: Miszkiel A.: Computational methods for calculation of binding free energy for ligand-receptor complexes// 14th International Symposium of Students and Young Mechanical Engineers :Advances in Chemical and Mechanical Engineering, Gdansk, 5th-7th May 2011. - Vol. 2/2/ ed. ed. C. Fijało. - Faculty Mechanical Engineering, Chemical Faculty Gdansk University of Technology. Gdańsk: , 2011, s.92-97
Verified by:: Gdańsk University of Technology