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Questions related from Karthick Thangavel
I am trying to find the Hansen solubility parameters for screening miscible substances. Could anyone suggest an open-source online tool to calculate the Hansen Solubility parameter or any other...
22 January 2024 5,844 3 View
Dear friends, We generaly use density functional theory to find the interactions between two small molecules (in homo dimer and hetero dimer). During the dimerization, we choose the hydrogen...
31 January 2018 4,295 3 View
Dear All, The delocalization indices from Atoms in molecules theory of certain non-bonded atoms of the molecule were obtained from AIM theory. I just want to characterize those non-covalent...
09 September 2016 960 3 View
In the conformation analysis, I optimized the structure of previously reported one (experimental). To minimize the energy of the conformers, I performed 2D scan along the possible dihedral angles....
23 February 2016 8,180 1 View
I tried to find the potential energy distribution for the attached molecule. Actually, this molecule consists of 32 atoms and it has 34 bonds between the atoms. My doubt is that totally, there are...
13 February 2015 7,372 3 View
Dear All, I need your help to perform Potential energy distribution with GAR2PED package. please give the instructions to perform calculation and what are the files required? thank you in advance
04 November 2014 8,501 0 View
I am discussing various charge transfer interactions of dimer conformer of thiophene-2-carboxylic acid. Also I need to dock the dimer conformer of thiophene-2-carboxylicacid with protein...
26 September 2014 3,318 3 View
i want to calculate the vibrational frequencies with different temperatures of the molecule. Using Gaussian, how can i calculate the above?
17 September 2014 8,962 2 View
I need to build a new molecular group containing number of atoms more than 30. Can you suggest a free download software to build a molecule only by giving chemical formula as input?
29 August 2014 3,269 3 View
I am trying to find the global minimum energy of the isophosphamide molecule, which is being used as anticancer drug. But output file seems the structure different from the input file. Bonds...
26 August 2014 6,466 8 View
Can you suggest the best visualization software for docking figures?
25 June 2014 6,295 20 View
I did the docking simulation of the ligand thiophene-2-carboxylic acid with 1CX2 and 1PTH using the swissdock web server. I got the docking results (deltaG) with diagram. How do I write up by...
23 June 2014 2,669 0 View
Sometimes, the optimization procedure takes 5 or 6 days time to find its minimum optimized structure in Gaussian 03W. Is there any procedure to speed up the optimization process for large sized...
23 June 2014 5,817 2 View
I am new in molecular docking studies. I work through the webservers Pathdock, Swissdock and Haddock for getting results. But it shows an error message all the time. Can anybody help me to dock...
13 June 2014 5,217 2 View
I tried to find the vibrational frequency of a molecule. After 7 hours of process, power was cut-off. So the system is terminated abnormally without the availability of power. I found there is a...
11 June 2014 7,764 1 View
I tried HADDOCK web server for docking studies. I can't understand what type of input I need to submit, and I need to know about active and passive residuals of my compound. I have chosen...
27 May 2014 7,436 7 View
