How to perform the PIEDA calculation for the receptor-ligand residues using FMO ?

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Have anyone faced the problem of Modified Krebs–Henseleit solution having raised pH after bubbling with carbogen?

Hi all, I have used the standard MKHS composition to make this buffer. The initial pH of the solution was 7.7. I adjusted the pH to 7.3 with 1N HCL and bubbled with carbogen (95% O2 and 5% CO2)...

13 September 2023 3,052 3 View

Can we distinguish between the alloying and two separate phase (like core and shell) presence by EXAFS if the both phases are cubic (zinc blende)?

I would like to understand whether ZnSe/CdSe are present in the alloy form or present completely in two different phases? The core of the nanoparticle is ZnSe and the Cd is diffused in the system....

15 November 2022 797 7 View

Is it necessary to do HPLC in addition to LCMS to validate the presence of a phytocompound?

I have analysed set of compounds through LCMS. Is it necessary to do HPLC for the confirmation a single compound which is taken from that LCMS data?

23 October 2022 3,193 4 View

LDA underestimates the lattice constant, while GGA overestimates. Who would synthesis a materials if these approximations set the two extreme limits?

LDA underestimates the lattice constant, while GGA overestimates. Can these two approximations set the two extreme limits for an experimentalist who would synthesize the materials in future?

04 July 2022 2,901 1 View

What is the DFT accuracy limit that would distinguish total energy/cell for two values that are very close to each other?

Hi everyone. Kindly clarify it.

04 July 2022 1,921 2 View

How would your results i.e band gap predictions change if we adopted hybrid functionals instead of GGA functionals?

How band structure will change if we adopt hybrid functional rather GGA.

04 July 2022 5,316 1 View

How to do the calculation for super oxide dimutase assay and how to calculate the R squared value in regression equation for catalase assay?

i have the enzymatic antioxidant assay by following the method of Misra and Fridovich, 1972 for super oxide dimutase and Luck, 1974 for catalase assay can any help me how to the calculation for...

11 February 2021 2,563 3 View

What is the difference between anionic and cationic redox probes?

I have done Kinetics study of two different probes namely Fe(CN)63-/4- and Ru(boy)2+ on glassy carbon electrode. I kept the potential between -0.2 to 0.6 and 0.8 to 1.2 respectively. In FeCN when...

25 April 2020 3,573 10 View

I would like to do Quadratic SVTT analysis also. Is there any packages available? or any add-on to SaTScan?

I have done SVTT analysis for dengue incidences in Tamil Nadu. I have got output with the terms TREND, ITRCPT and LINEAR. I know that ITRCPT means Intercept. But what is the slope? "TREND" or...

08 August 2019 3,357 0 View

How good the antibodies from Sabbiotech, USA?

Hello, Had anyone used antibodies from Signalway, Sabbiotech, USA for western blotting?. If so, kindly gives your comments about the quality of primary antibodies.

29 July 2018 2,191 1 View

AUX gas reading problem on QE with full MS and PRM method in one run?

Dear QE-users, In the method where full MS positive mode and PRM mode are used, we always get an incorrect auxiliary gas reading (41 instead of 25). This only happens in this method; other...

06 August 2024 4,953 0 View

People weight in Oaxaca Blinder Decomposition on R?

Hello guys! Do you have experience running a Oaxaca-Blinder decomposition on R applying person weights. How do you suggest doing it? I have a variable PERWT which gives more information on how...

04 August 2024 6,033 0 View

How to perform EEG source analysis on each trial of data separately?

Hello Everyone I have a question about structure for connectivity analysis on sources. My goal: preprocess and cut data into trials create headmodels, using template MRI file perform source...

30 July 2024 2,744 1 View

Difficulty with permittivitt and Magnetic Permeability Calculations?

Difficulty with permittivitt and Magnetic Permeability Calculations Hello everyone, I have all the parameters related to the calculations of the permittivitty and magnetic permeability...

30 July 2024 5,206 1 View

How to add Cr parameter in autodock?

When I run autogrid4 it says: autogrid4: ERROR: Unknown receptor type: "Cr" -- Add parameters for it to the parameter library first! Look forward to your reply.Thank you so much!

29 July 2024 488 0 View

Why running a restart analysis in Abaqus in Ubuntu OS gives an error as attached when running the same job in Windows doesn't give any error and runs?

I am trying to run a restart analysis, which imports deformed configurations of parts from a generated ODB file. It runs fine in Windows OS but when I try to run it in Linux OS, it is giving some...

29 July 2024 9,572 3 View

How to use Desmond in HPC ?

Our department has recently acquired an HPC (High-Performance Computing) system, and I'm thrilled to take my molecular dynamics calculations to the next level using Desmond. I used to run my...

28 July 2024 6,553 1 View

All math can be explained by iterator of code?

all math can be traversed by code? all math can be translate to code?

26 July 2024 9,530 0 View

How do I run a dead well test for a QuantStudio 5 qPCR machine?

I am preparing to run a lot of samples on a 384 well plate and I wanted to test if any well in my PCR machine is dead so as not to lose any data. I would really appreciate help with how I can do...

24 July 2024 8,172 1 View

VECM Model: Positive/insignificant CointEq1 ?

Hello everyone, I am conducting

22 July 2024 8,085 11 View