8 Questions 62 Answers 0 Followers
Questions related from Dr Rajesh B Patil
I am seeking a way to obtain the contact map between two chains in a protein post MD simulation in gromacs. The objective is to analyze and know which residues in two chains are important during MD.
02 February 2022 647 3 View
I am trying to submit the MD production phase job on BRAF C-DAC server for which I have compiled newer version of Gromacs (5.1.2) through my login. I can also use old version of Gromacs 4.5.6...
19 March 2019 2,421 0 View
How to carry out docking of few ligands againt set of multiple receptors using aurodock vina. Is any python script available to do this?
03 November 2018 4,285 15 View
I want to generate a top file for a MD simulation in Gromacs. I specifically want all atom topology. The ATB server indeed generated such topology, but I want to use Amber charges loaded in mol2...
17 March 2014 3,277 9 View
The current funding for my research project has dried up. Any suggestions where do I get short funding for rest of my project? Project involves design, synthesis and pharmacological evaluation of...
12 March 2014 1,430 4 View
Gaussian 03 can perform energy minimization by applying various basis sets like DFT/B3LYP level 19 and using the cc-pVDZ. Which other free software can carry out similar types of optimization?
08 January 2014 6,801 14 View
I have tried the 2-substituted 1,3-benzodioxole derivative of daphnetin (7,8-dihydroxycoumarin) by literature methods of 2-substituted 1,3-benzodioxoles of catechol and aromatic acids. I have...
21 October 2013 5,358 1 View
I am doing my work on chromenones. I have proposed them as anticancers and antiinflammatory agents in my preliminary protocol. I chose Protein Tyrosine kinase (EGFR) as a target (PDB: 1m17 & 4HJO)...
27 August 2013 4,963 8 View
