Bakhtyar Sepehri

10 Questions 38 Answers 0 Followers

Questions related from Bakhtyar Sepehri

Is there step-by-step tutorial for calculating absolute free binding energy (FEP) in Gromacs?

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...

12 January 2024 6,299 2 View

Where can I find a step-by-step tutorial for performing MD simulation in NAMD on windows operating system?

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

12 July 2022 1,537 4 View

Could you introduce a free software for similarity search of a large database of molecules?

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

07 July 2022 1,641 0 View

Where can I download a database of molecules for virtual screening?

Hi everybody Previously, I performed virtual screening by using a webserver that had a database of molecules and an algorithm for searching them and now I want to use a free software. Where can I...

07 July 2022 6,153 4 View

How can I install gaussian 09 on ubuntu?

Hi everybody I want to install Gaussian 09 on ubuntu and need a step by step guide. where can i find a step-by-step installation guide? Thank you

29 June 2022 3,003 6 View

How can i obtain and install BIOVIA Discovery Studio on ubuntu?

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...

29 June 2022 538 6 View

How can I fix this error in written stepwise-MLR code in python?

Hi everybody I have written following stepwise-MLR code in python for selecting informative independent variables: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def...

07 June 2021 8,521 3 View

Is there an equivalent function for finv Matlab function in python?

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(...

02 May 2021 1,412 4 View

Can I use matlab deep learning toolbox for regression problems?

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...

04 February 2020 1,947 6 View

May you introduce a free software for calculating 2D and 3D descriptors for ionic liquids?

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...

12 March 2018 6,797 7 View