Advanced Computer Simulations for Material and Biomolecular Science

The overall aim of this 4-years project is to address to several challenges in the modern molecular modeling having primary application area in biomolecular and nanomaterials science:- development of the multiscale methodology in which models operating on a mesoscale are deduced from atomistic and ab-initio simulations using combination of physics-based and machine learning approaches- development of force fields for atomistic simulations of metal oxide surfaces and nanoparticles in contact with aqueous media and biomolecules- development of advanced sampling techniques to study phase transformations - use developed methodologies to address to several problems of biomolecular and material science: interaction of inorganic nanoparticles with biomolecules; folding of DNA in chromatin, prediction of polymorphic forms of drugs and their stability, modeling of the reaction pathways of hydrogenation of CO2 to methanol.As a result of the project, new beyond state-of art computational methods and software tools will be developed increasing possibilities of molecular simulations in investigation of actual problems in biomolecular and material science.

The project will further contribute to the perspective when development of new molecular compounds including drugs, advanced nanostructured materials will be more and more shifted to the “in silico” stage, reducing in this way expensive and sometimes hazardous or of ethic concern laboratory studies.