Computational Molecular Modeling Techniques of Biomacromolecular Systems
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.
The financial contribution made by the Ministry of Education, Youths and Sports of the Czech Republic within special support paid from the National Programme for Sustainability II funds, project CEITEC 2020 (LQ1601), is gratefully acknowledged.
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