![]() "Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors." Journal of Molecular Modeling 26.11 (2020): 1-12. ![]() Journal of Chemical Information and Modeling, 60(2), 578-591. Elucidating Enzymatic Catalysis Using Fast Quantum Chemical Descriptors. Journal of Computational Chemistry, 41(9), 862-873. Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems. This tutoral uses the Google Colab cloud computing plataform and thus you can run from any operational system machine: We also provide an specific tutorial to run PRIMoRDiA without needing to configure your local machine. We provide full tutorials in a PDF file of all calculations modes of the software, as pratical applications for acid force and enzymatic catalysis reaction. We provide a complete description of the descriptors and how to use the program in a user guide pdf file.Īll the theory basis, references and how to prepare the quantum chemistry calculations are detailed in these files. The detailed instructions of these two intallation options are described in our wiki home. We strongly recommend the latter to maximize the performance of the software in your machine.įirst install Eigen3 library and the g++-8. You can download the executable file or just compule the software usinf CMAKE.
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