How to run a molecular orbital analysis for a particular atom?

05 June 2017 1,919 9 View

How to calculate solvation enthalpy?

Hi, I need to study the antioxidant activity of my compound in gas and solvent phases. For that purpose, I have used the following equations to calculate the thermodynamical parameters that are...

31 December 2016 4,107 4 View

How to create a topology for covalent inhibitors for gromacs?

Hi, I'm am working with irreversible enzyme inhibitors. I'm using GROMACS for my MD simulation. I need to know how to create a topology for the covalent inhibitors whether the topology for...

01 January 1970 6,552 5 View

New Journal, "Integrative Psychological and Behavioral Science" -- do you not know, and have you not seen, this done before?

Question to you and THEM, the New Journal, "Integrative Psychological and Behavioral Science" -- do you not know, and have you not seen, this done before? There appears to be a core problem for...

02 March 2021 3,024 2 View

Does any one can help me choose a reasonable basis set for intermediate metal ions interactions with guanine (i.e Fe2+, Mn2+, Cu2+ and exc.)?

Hello every body Does any one has any idea to help me choose a reasonable basis set for intermediate metal ions (i.e Fe2+, Mn2+, Cu2+ and exc.) interactions with guanine or other DNA organic...

01 March 2021 6,187 2 View

What could be some reasons why unstimulated monocytes are getting activated?

Im doing PBMC isolation -> CD14+ enrichment using magnetic beads -> stimulation setup. My negative control is just cells in cRPMI but they seem to get activated over and over again.

28 February 2021 7,883 3 View

Why does intensity drops as concentration increases?

Is there any reason for decrease in fluorescence emission intensity of HSA,BSA when increase the concentration ?

28 February 2021 3,653 4 View

POlymer+DMSO solution and moisture??

What could be the reason of moisture at the sides of Vial when I am preparing my polmyer+DMSO solution for membrane fabrication? What etiquettes I am possibly missing here?

28 February 2021 6,516 5 View

Should we reduce the standard unit of length to 0.31951540592 meter ?

The reasoning behind this question is to align the ratios of the proton potential in energy per charge to the speed of light in distance per time. As these two dimensions appear to be related,...

27 February 2021 947 7 View

What could be reason for getting such type of graph for complex impedance in case of polymer blend films?

Its effect appears in real part of ac conductivity also. Can anyone suggest any reason behind it?

26 February 2021 3,487 3 View

What might be the reason for obtaining two bands in plant genomic DNA extraction?

I got a thin band and a thick band i guess it would be the genomic DNA and the 260/280 ratio is 3.

21 February 2021 6,523 6 View

Methodological confusions regarding deductive and inductive reasoning, hypothesis and theory test?

Hi Colleagues- What do you think about the following methodological issues: 1. Is it methodologically wrong to formulate quantitative research questionnaire based on inductive reasoning? 2. Is it...

21 February 2021 4,634 6 View

What is the reason film thickness increased?

what is the reason film thickness increased when increased doping concentrations give some reasons The measured film thickness is 156, 282, 394, 548 and 681 nm for 0, 1.5, 2.5, 3.5, and 4.5 wt....

17 February 2021 8,987 5 View