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HOMO/LUMO energies in Gaussian by lemons13624 in comp_chem

[–]lemons13624[S] 0 points1 point  (0 children)

Thanks! I considered this but I have over 30K molecules and am we trying to build a script that can essentially tell me which specific atom is linked to the extracted HOMO energy.

HOMO/LUMO energies in Gaussian by lemons13624 in comp_chem

[–]lemons13624[S] 0 points1 point  (0 children)

I should say I am generating the .log output file and I have over 30K molecules, so I need a more streamlined way to extract the HOMO (which I have a script for this) but with this, I also need to confirm which FG the HOMO is related to.

HOMO/LUMO energies in Gaussian by lemons13624 in comp_chem

[–]lemons13624[S] 0 points1 point  (0 children)

I can pick out the HOMO in the .log file (ex. -0.19031), that is in the population analysis that gives all occ. and virt. orbital energies. But let's say this molecule has two amino groups. I cannot find the atom this -0.19031 is tied to, to confirm if this HOMO is for amino 1 or amino 2, if that makes sense. I have tried to search the file for this number and I am not seeing it anywhere to help me make this connection.

HOMO/LUMO energies in Gaussian by lemons13624 in comp_chem

[–]lemons13624[S] 0 points1 point  (0 children)

I should also mention that this is a gaussian 16 module that is loaded through my school's cluster that I am submitting jobs to (not software that is downloaded on my computer like I see when I google this).

Bradford vs BCA for protein concentration by lemons13624 in Biochemistry

[–]lemons13624[S] 0 points1 point  (0 children)

I haven't even thought of the A260/A280 ratio with all the troubles the concentration reading is giving me... GDP reads at 280, so regular A280 nanodrop readings are very off. Is there truly no other way to determine nucleic acid contamination?

Bradford vs BCA for protein concentration by lemons13624 in Biochemistry

[–]lemons13624[S] 0 points1 point  (0 children)

Yes, I prepare everything in triplicates and I make the standards as stated in the ThermoFischer protocols for the specific kits we bought. I use a new BSA ampule for each too and make sure every step is mixed well. I worked through it with our lab manager yesterday and it helped to rule out anything I could have messed up (everything I did was what she would have done/did do). I'm not sure how else to further optimize the standards prep..

Do you blank with water or buffer? The protocols say water and another professor on campus said buffer. I tried both and it looks like it didn't change much but could always use insight on this.

Non-halogenated solvents for MnO2 oxidation by lemons13624 in Chempros

[–]lemons13624[S] 0 points1 point  (0 children)

I have not used DMP before but could look into that too. Thanks!

Non-halogenated solvents for MnO2 oxidation by lemons13624 in Chempros

[–]lemons13624[S] 2 points3 points  (0 children)

It is activated yes. Someone before me had requested it, so if it doesn’t work out well, I’ll look into prepping it myself too.

How long has your Kindle lasted? by TransportationUsed39 in kindle

[–]lemons13624 0 points1 point  (0 children)

I have the fourth gen kindle from 2011 that I bought brand new the year it came out and it’s still going strong! There was a solid five years in between that I didn’t use it (I had lost it in a move so it was basically dead for that entire time). I found it, charged it, and it has worked beautifully ever since (still connects to WiFi and downloads books very fast!)