I am dealing with amino acid adsorption studies using MD simulation(gromacs), which type of analysis i have to do? And how to display g_rama graph in gnuplot ?
Can anyone provide me the Crystal Unit Structures (in mol2 format or in pdb) including connections in the files of oxides Y2O3, Bi2O3, In2O3 and Sb2O3.
02 March 2018 4,633 4 View
Please tell me tools for Quantum Chemistry/Quantum Mechanics DFT Calculation studies. Software for Windows and Linux platform, free and commercially available.
01 February 2017 6,765 3 View
I have to find out HOMO and LOMO values using semi-empirical level with use of PM6 method in Material studio? Because in Material studio VAPM base calculation not gives the HOMO and LOMO values.
07 August 2016 6,330 2 View
Heat of Formation of Metal oxides using insilico tools or software?
07 August 2016 9,107 1 View
I have to find out the biological target of Engineer Nanoparticle using reverse docking approach. Tarfish dock and Pharmmapper was not suitable for the Nanomaterial reverse docking. Tarfish was...
02 March 2016 5,826 0 View
Can anyone recommend any tool to determine the antigenicity, immunogenicity of a protein sequences?
31 December 2015 2,810 14 View
I have to find out the biological target of Engineer Nanoparticle using reverse docking approach. Tarfish dock and Pharmmapper was not suitable for the Nanomaterial. Tarfish was not working in...
09 October 2015 4,152 0 View
09 October 2015 4,099 0 View
I have made tio2 cluster of 2 nm, after that i have run Dmol3 descriptor calculation using Material Studio. After 1 hour error: scf iterations not converged in 50 iterations error: dmol3 exiting...
08 September 2015 9,822 1 View
08 September 2015 1,936 2 View
I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...
07 August 2024 2,598 1 View
Hello What should be done to separate and identify organic acids in HPC when their RetTime is the same?Like oxalic acid with Propanoic Acid.or acids that have a very close RetTime.
07 August 2024 8,782 3 View
Hello, Can anyone provide me with the absorption coefficient of methane gas at 7.7 um? Any reference?
06 August 2024 980 5 View
Dear readers, Thanks for your attention. I am wondering about the health economic problem of quantifying the value of interventions which a) prevent, b) improve symptom profile and c) ultimately...
05 August 2024 3,246 1 View
I got comment on my FTIR data figure from a reviewer. The reviewer said "FTIR data in Figure should be repeated. there is no bassline." I made Y off set comparison graph of FTIR on OriginLab. Can...
03 August 2024 6,070 3 View
I conducted an adsorption experiment of arsenic on soil in the presence of different doses of silicon as competing ions to see the effect of silicon on arsenic adsorption and desorption. I took 5...
03 August 2024 6,500 3 View
I am attempting to conjugate PEG to an amino acid at the C-terminus, for the purposes of producing nanoparticles. I have been told that PEG modified with amine groups can be used for this purpose,...
31 July 2024 2,033 1 View
I have used Prussian blue nanoparticles as a redox couple. The PBNPs have been made using only one salt precursor. Also, during scan rate studies, a small oxidation peak can be consistently found...
31 July 2024 9,697 0 View
The entropy measured of molecular graphs plays a crucial rule. The network structures in some cases are very lengthy calculations to handle. Some author avoid to construct table where as most...
30 July 2024 3,126 0 View
Hi, researchers, Is it possible to use a safer acid instead of monochloroacetic acid to convert bacterial cellulose to carboxymethyl cellulose?
29 July 2024 4,570 0 View