معرفی برخی از زمینه های محبوب در شیمی کامپیوتر

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۱٫ Drug discovery and materials research imaging of a computer rendering of molecular systems

۲٫ Computational drug designing

۳٫ Computational study of new chemical compounds and materials such as phar-maceuticals, plastics, microprocessors, glass, metal, paint, aerospace, and auto-mobiles

۴٫ Study of free energy surfaces to guide the improvement of models for bio-molecular simulations

۵٫ Introduction of multi-scale methods for examining macromolecular systems

۶٫ Modeling protein-mediated oxidation of small molecules

۷٫ Investigating statistical scoring functions

۸٫ Modeling of electrostatics of proteins in solvent continua

۹٫ Free energy calculations on biomolecules such as ribosomes

۱۰٫ Mesoscopic simulations of actin filaments, lipid vesicles, and nanoparticles

۱۱٫ Modeling of “membrane proteins” in action

۱۲٫ Multiscale modeling of photoactive liquid crystalline systems

۱۳٫ Protein dynamics: from nanoseconds to microseconds and beyond

۱۴٫ Photochemistry and non-adiabatic quantum dynamics: multiconfigurational methods and effective-mode models for large systems

۱۵٫ Study of hydrogen bonding pathways and hydrogen transfer in biochemical pro-cesses

۱۶٫ Modeling of bio-motors

۱۷٫ Study of hydrogen bonding interactions of water on hydroxylated silica surfaces

۱۸٫ Electronic structure calculations on the adsorption and reaction of molecules at catalyst surfaces

۱۹٫ High-performance computing and the design of chemical software for parallel computers

۲۰٫ Structure, bonding, and reactivity in main-group, organometallic and organic chemistry

۲۱٫ Modeling of solvation and transport properties of pharmaceutical compounds

۲۲٫ Computational study of chiralsurfaces used in chromatography

۲۳٫ Calculation of penetrant solubilities in polymers, in particular, investigating the effects of specific polymer-penetrant interactions, which are difficult to access by experimental probes

۲۴٫ Modeling penetrant-induced plasticization of glassy polymer



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