Informace o publikaci

Computational Molecular Modeling Techniques of Biomacromolecular Systems



Rok publikování 2018
Druh Kapitola v knize
Fakulta / Pracoviště MU

Středoevropský technologický institut

Popis Computational simulations are used to study the structural and dynamics properties of biomoleculer systems at atomistic resolution. Morover, the simuations also allow to access the energetics of studied systems that can be applied in free energy calculations. Free energy determines the thermodynamic stability and solubility of biomoleclacues in given solution, their affinities towards another biomolecules and their populations in available conformational states. Traditional molecular dynamics simulations of biomacromolecules in explicit water solvent technique are currently restricted to the microseconds time scale but this limitation can be overcome by variety of enhanced sampling computational simulations.
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