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2001 | Vol. 5, No 3 | 301-310
Tytuł artykułu

Prediction of binding affinities for DNA intercalators by molecular dynamics simulations

Autorzy
Wybrane pełne teksty z tego czasopisma
Warianty tytułu
Konferencja
MD Simulations in Poland: 1st National Symposium (28-30.09.2000, Gdańsk)
Języki publikacji
EN
Abstrakty
EN
The computer modelling and simulation methods are widely used in rational drug design to obtain information necessary for understanding interactions between a ligand (drug molecule) and its cellular macromolecular target on molecular level. The determination of free energies of binding for ligand-target complexes is one of the crucial points in those studies. In recent years several methods have been proposed to solve this problem. The majority of them use molecular dynamics (MD) simulations. Two, most popular methods: (i) a free energy perturbation method (FEP), and (ii) a linear response (LR) method, are shortly presented in this paper together with their limitations and advantages. In this work I presented the first attempt to use LR approach to 10 anti-tumour agents able to intercalate into DNA. The LR relationship obtained in the present study indicated that in the system studied the electrostatic term has no influence on the free energy of binding. The relationship is now successfully used in our research group in further molecular modelling studies concerning DNA intercalators with similar structure.
Wydawca

Rocznik
Strony
301-310
Opis fizyczny
Bibliogr. 31 poz., rys., tab.
Twórcy
autor
  • Department of Pharmaceutical Technology and Biochemistry, Gdańsk University of Technology, Narutowicza 11/12, 80-952 Gdańsk, Poland, janmaz@chem.pg.gda.pl
Bibliografia
Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.baztech-article-BAT3-0014-0015
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