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Questions related from Atiya Banerjee
All, I wish to calculate the donor acceptor interaction parameter for my systems containing an organometallic molecule in complexation with a cation. For that, I need the molecular overlap...
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Hi all, I am trying to setup MD calculations for my P450 structure (pdb attached). I utilized AmberTools to generate a topology and then converted it to Gromacs format using ParmEd. When I start...
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Hi, I am planning to setup QM/MM calculations for my research that involves P-450 complexes and some organic substrates. Please help me in determining which approach to use and possibly a sample...
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I am optimizing a system containing cations in the presence of iron porphyrin in Gaussian. Using the recommended basis set 6-311g+(d) is turning out to be very computationally expensive. Can...
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Please help with sources for classifying functional relationship using Support vector Machines
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Give suggestions for optimizing a NARX neural network to fit UASB reactor data. Is there any improved algorithms to incorporate into it such as GA?
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How can the training of NARX models be improved to give better predictions, and in that case, what would an ideal method be to predict a chaotic time series? How would the above be implemented?
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