Home Molecular Modeling Lab Unc Our focus is split between development of open source, innovative computational methods and applications of such methods in tangible discovery campaigns. we use machine learning and data science to investigate the relationship between chemicals and their various biological activities. We are developing methods to simulate and predict molecular behavior, and to engineer novel molecules from small molecule drugs to nanomaterials.
Home Molecular Modeling Lab Unc Welcome to the github page for the molecular modeling lab at the university of chapel hill north carolina. the lab is currently under the supervision of professor alexander tropsha and in the chemical biology and medicinal chemistry (cbmc) division in the eshelman school of pharmacy. In this experiment, you will construct three dimensional models to help you visualize shapes of molecules. you will use ball and stick model kits, in which painted plastic balls represent atoms and short plastic sticks represent the bonds. In this first modeling lab exercise, you will use computational chemistry techniques to gain an understanding of the energy changes that occur in a covalent chemical bond as the distance between atoms is varied, and how electrons are distributed in a molecule. The laboratory for molecular modeling (mml) develops and applies computational methods and software to address outstanding problems in the areas of molecular and materials design and discovery.
Home Molecular Modeling Lab Unc In this first modeling lab exercise, you will use computational chemistry techniques to gain an understanding of the energy changes that occur in a covalent chemical bond as the distance between atoms is varied, and how electrons are distributed in a molecule. The laboratory for molecular modeling (mml) develops and applies computational methods and software to address outstanding problems in the areas of molecular and materials design and discovery. Our research addresses biological and medical challenges from single molecules to the genome with high performance computing and theory. specific areas of research include protein ligand interactions for drug discovery, rna structure prediction and biomaterials design. Our lab is a team of highly skilled interdisciplinary scientists and scientists in training. cheminformatics is a field that requires effective and clear communication between a wide array experts in different areas, from biology to synthetic chemistry. My research is at the intersection of quantum chemistry, statistical mechanics, continuum mechanics, and data science. i use tools from both applied mathematics and machine learning to solve these chemical biophysical problems. Our lab is part of the division of chemical biology and medicinal chemistry, at the unc chapel hill eshelman school of pharmacy. find us in beard hall room 301 drinking coffee and talking about drugs (the medical kind).
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