Can anyone provide me the crystal unit structure of oxides of Y2O3, Bi2O3, In2O3 and Sb2O3?

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 4,580 4 View

Tools for Quantum Mechanics (DFT Calculation)?

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 6,723 3 View

How to find HOMO and LOMO using semi-empirical level ?

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 6,290 2 View

How to find Heat of Formation of any metal oxides using bioinformatics or Insilico tools ?

Heat of Formation of Metal oxides using insilico tools or software?

07 August 2016 9,053 1 View

In silico biological target identification for Engineer Nanoparticle using inverse docking?

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 5,774 0 View

Is there any tool to predict antigenicity-immunogenicity of a protein sequences?

Can anyone recommend any tool to determine the antigenicity, immunogenicity of a protein sequences?

31 December 2015 2,725 14 View

In silico biological target identification for Engineer Nanoparticle using inverse docking?

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 4,106 0 View

In silico biological target identification for Engineer Nanoparticle using inverse docking?

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 4,063 0 View

What is an In silico biological target identification for Engineer Nanoparticle using inverse docking?

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...

08 September 2015 1,893 2 View

Scf iterations not converged in 50 iterations error: dmol3 exiting fail?

08 September 2015 9,532 1 View

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

What is your perception on using visual analysis or quantitative approaches to evaluate data from single-case research designs (n of 1 trials)?

Results of single-case research designs (i.e., n-of-1 trials) are often evaluated by visually inspecting the time-series graph and computing quantitative indices. A question our research team is...

03 March 2021 687 1 View

Chlorinated organic formation in odor control scrubbers using hypochlorite?

I'm involved in a study of odor control technologies for municipal wastewater treatment plant. One of the control options involves a chemical 2-stage (acid/alkaline) packed bed scrubber. The...

03 March 2021 3,661 2 View

What solvent can I used for Paal Knorr reaction between 6-amino hexanoic acid and 2.5 hexanedione?

I am try to make the Paal Knorr reaction between 2.5 hexnedione and 6-amino hexanoic acid, my problem is type of solvent to use, because 6-hexaminohexanoic acid is soluble in water but I am not...

02 March 2021 4,443 2 View

Ester cleavage conditions?

Hi all, I need to cleave the ester in Ethyl 2-amino-1H-imidazole-5-carboxylate to make the carboxylic acid and retrieve the product from solution to use in downstream applications of linking to...

01 March 2021 8,766 3 View

How can I make stacked bar graph with scatter plot?

I want to make a stacked bar graph with showing each data value as dots. I tried with graph pad prism, version 6, but could not succeed. Does anyone have tried before making such graphs?

01 March 2021 9,383 1 View

How to remove DCU and HOBT from my reaction?

I am doing a acid and a chiral amino alcohol reaction using DCC and HOBT in DCM or THF? Can anyone suggest me how to remove DCU and HOBT from a reaction mixture??

28 February 2021 2,153 1 View

How can I calculate the rdf of water molecules around 'Na' ions that are closest(adsorbed) to the nanoparticle(solute)?

Hi, I want to calculate the radial distribution function for water molecules around the Na+ ions adsorbed on the surface of a spherical nanoparticle using the gromacs trajectory dynamically? For...

28 February 2021 5,650 1 View

What is the most common number of epitopes in an multi-epitope Vaccine?

hi everyone, I'm interested in the field of vaccine design specifically multi-epitope cancer vaccines , I want to know if there is a minimum and maximum number of epitopes we could use in a...

27 February 2021 3,882 3 View

How can I assign a velocity along one direction to CO2 molecules in a molecular dynamics simulation using GROMACS?

Dear all, I am trying to perform a MD simulation about the interaction between CO2 and a polymer. I create my model, solvate it and perform the NVT and NPT equilibration. Now I am not able to...

26 February 2021 10,014 3 View