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Hi everybody, I need to calculate the absolute free binding energy for binding a ligand to a protein. I am looking for a step-by-step tutorial in Gromacs. Before working with Gromacs, I had a try...
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Hi everybody body I want to do a MD simulation in NAMD for a ligand-protein complex on windows operating system. Where can I find a video or pdf document tutorial? Thanks
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Hi everybody Previously, I used a webserver to search a database of molecules. Where can I download a free software to search a database of molecules? Thanks
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Hi everybody Previously, I have worked with BIOVIA Discovery Studio on windows operating system and now, I am working with ubuntu. I need BIOVIA Discovery Studio for linux and its installation...
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Hi everybody I have written following stepwise-MLR code in python for selecting informative independent variables: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def...
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Hi I am writing a python code for performing stepwise-MR algorithm for selecting informative variables. I need to calculate critical F such as following MATLAB code in python: Fcrit = finv(...
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Hi everybody I want to use MATLAB deep learning toolbox to relate the activity (pIC50) of molecules to their molecular descriptors. Can I use convolutional neural network with a regression layer...
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Hi I want to compute molecular descriptors for anion and cation of ionic liquids. Unfortunately i have old version of dragon software that can not calculates molecular descriptors for ions. May...
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