We (http://shityakovlab.uphero.com) have analyzed the androstenone-to-androstadienone conversion as a chemical reaction using the EasyHybrid - GTKDynamo open source software integrated into PyMOL. The interface has been designed to facilitate determining reaction pathways in biological systems, specially using hybrid QC/MM or QM/MM methods. All potential collaborators are welcome to participate in this project on human pheromones.
Aqeel A. Hussein
I am very familiar with QM/MM calculations but I would like to do it with Gaussian to determine the reaction pathways. However, I need any starting input file could represent the the reactants and then I will do it in Gaussian efficiently. Think about it and let me know.
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