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Questions related to Atoms
Hydrogens are being added to a receptor protein in order to fix it structure, but is it necessary to do the same to a ligand molecule?
21 October 2023 8,757 3 View
I'm interested in purchasing S-adenosyl-methionine (SAMe) for research purposes. I have several options to choose from, including 1. S-(5'Adenosyl)-L-methionine iodide, 2....
19 October 2023 5,444 1 View
I have read some topic about counterpoise on RG. And I have 2 question 1. Is counterpoise with optimization actually meaningless since on Gaussian website has mentioned opt with counterpoise? 2....
16 October 2023 7,619 1 View
It is common that the polarization purity of EM wave will be deteriorated when the propagation environment is to be free space (with obstacles). So, is there any device to preserve the...
13 October 2023 3,087 1 View
the molecule designed in avogadro program. that file can be directly open in gaussian software ?
27 September 2023 8,472 1 View
I have cobalt oxide nanoparticles. How can I calculate the absorption coefficient of my sample? I don't know the thickness. How can I calculate the thickness of cobalt oxide nanopowder?
25 September 2023 879 5 View
i am trying to couple a series of aromatic amines with ferrocene dicarboxylic acid the normal procedures for coupling using EDAC/DCC is not working with HOBt as a catalyst and triethyl amine as base
21 September 2023 8,254 0 View
Hi, Folks! I got some angle-dependent IR spectra of a crystal. I would like to make some DFT calculations to interpret these anistropic results. Accurate description of the direction of...
19 September 2023 5,584 2 View
some researchers used 1h others used 2h for gram-negative bacteria.
18 September 2023 5,640 1 View
Hello, I have the results for scattering rates, from epw software, but am wondering how I can plot the graphs of scattering rates as a function of energy as we have in this paper fig 6(a).Effect...
15 September 2023 9,738 1 View
what can be the role of drinking water that animal consume daily has a role in milk production and milk traits. If you have done any study please elaborate............................
14 September 2023 1,480 5 View
I use plastic behaviour for a material in abaqus: YS plastic strain 8MPa 0 8MPa 1 8MPa 100 And Abaqus seems to ignore the elastic limit, the von Mises stress happily rises above 8MPa. But...
08 September 2023 6,179 6 View
In order to assess the effect of ocrrosion pits on fatigue of a steel material, I would like to know if it is possible to create a single corrosion pit on a sample
06 September 2023 9,913 3 View
I am trying to dock a Ruthenium complex with a protein. As expected, Vina does not recognize Ru atom type and throws the following error: "PDBQT parsing error: Atom type Ru is not a valid...
05 September 2023 188 3 View
Hello, everyone I'm simulating on Quantum Espresso the H adsorption on Ni(OH)2 surface. However, upon relaxation of the system, H binds with one of the O atoms of the surface and forms water,...
01 September 2023 7,721 1 View
I am trying to produce NEB simulations with IBRION = 3 and POTIM = 0 in order to disable the minimizer from VASP. I think the IOPT = 3 optimizer from VTST is optimal for my desired NEB simulation....
31 August 2023 9,236 0 View
I did compression test on Instron 8801 UTM machine. I like to validate my obtained compression stress, Compression strength value in simulation software. My crosshead displacement speed is...
28 August 2023 504 2 View
Can anyone give suggestion on how to write silvaco tcad code for load pull measurement?
26 August 2023 9,247 0 View
I'm trying to optimize methyl iodide, and I wanted to use Aug-cc-pVTZ-PP as the basis set. what is the keyword for this basis set? (I'm very new to theoretical calculation and I'm trying to learn...
22 August 2023 5,956 3 View
Hi Usually, AIQ has an effect on the emission spectrum. What about absorption? Does aggregation-induced quenching (AIQ) impact on the absorption of CQDs?
20 August 2023 3,505 1 View
Hello, I am conducting a protein-metal docking in Autodock using an Arsenic compound and am unable to produce a proper GLG file. When I complete the autogrid I get the following error in the GLG...
16 August 2023 4,143 1 View
I run simulations for IRC after picking a TS-geometry. In my input file Iam using the following keywords (irc=(calcfc,maxpoints=150,stepsize=10,maxcyc=1000) b3lyp nosymm def2qzvp). But after 50...
09 August 2023 9,418 0 View
protocol of wound healing 2 to 4 g from chitosan and acetic acid conc 1%
16 July 2023 2,557 0 View
What microorganisms break down pesticides and what is breakdown of contaminants through metabolic processes within the plants?
07 July 2023 7,964 0 View