How to find Lennard-Jones parameters for a particular atom?

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How to completely dissolve soy lecithin?

Hello, I'm looking to dissolve soy lecithin in order to create a liposome. I've tried using various solvents like pure ethanol, methanol, and a mixture of ethanol and methanol but they didn't...

02 August 2024 6,980 4 View

When using NVivo software for data analysis, is it necessary for the researcher to also manually analyze the data?

it's my first time using NVivo software.

01 August 2024 9,304 5 View

How to convert a potential collected with reference to Saturated calomel electrode to Reversible Hydrogen Electrode?

I have collect a LSV data by taking SCE as the reference electrode. But I want to convert this one to Potential with respect to Reversible Hydrogen Electrode. Please suggest me the required...

13 July 2024 7,841 2 View

Regarding solubility of Dorsomorphin in DMSO ?

I'm using Dorsomorphin (C24H25N5O) as one component in dual SMAD inhibition of pluripotent stem cells to differentiate into neurons alongwith SB431542. Now as to solubilizing 10mg SB in DMSO for...

11 July 2024 4,832 0 View

How validate the dynamic molecualr simulation with experimental data?

I used forcite module of Material Studio software to simulate the dissolution of zinc production waste in deep eutectic solvent. UFF force field has been used for the optimization of molecules,...

02 July 2024 7,494 1 View

Is it a source for moisture factor in different plants?

Is it a source for moisture factor in different plants? I need to find moisture factor (oven dry weight / wet weight) in plants in different studies.

10 June 2024 842 0 View

I need help?

Is there anyone to tell me the scientific name of this mushroom?

03 June 2024 464 5 View

How can I clean autoclave (PTFE) from sulfur contamination ? in all aspect of color, smell and existence of Nano particle of sulfur??

the autoclave has been smelly and seem likely yellow after my synthesis and this changes may effected on other synthesis, so I want to clean PTFE from all sulfur contamination that remain on...

31 May 2024 2,985 0 View

What's the optimal temperature for freezing a lipopeptide solution before lyophilization?

I have a lipopeptide solution that I intend to lyophilize in a few days. Should I put it in the -20 freezer or -80? Which temperature is best for maintaining its properties?

20 May 2024 3,893 0 View

Challenges in Identifying Crack Initiation and Interpreting Results in Abaqus Direct Cyclic Fatigue Simulation?

Dear researchers, I'm currently conducting a direct cyclic fatigue simulation in Abaqus, but I'm encountering difficulties in analyzing the results. Despite the simulation running, I'm struggling...

04 May 2024 6,957 2 View

1. If I can quantize the atom using this hyperbolic spiral and classical physics, could nature do the same?

If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...

07 August 2024 5,343 2 View

Gromacs first step of minimization ?

I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...

07 August 2024 2,598 1 View

Should I include H atom into C3N5 when i am doing DFT modelling?

Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...

07 August 2024 8,414 2 View

Why reactivity isn't increased with more empty spots in valence shell?

If from a geometric perspective the non-halogens, non-noble gases have more empty spots in their valence shell, and the filling/exiting of any of the empty spots in the shell constitutes a...

03 August 2024 4,787 2 View

Why do paired electrons atoms produce no magnetic field lines?

If you think of electrons with spin as bar magnets, you know bar magnets of opposite polarity as long as they're not occupying the same spatial location don't cancel out each other's magnetic...

03 August 2024 3,927 2 View

How can you draw a coordinate bond between a metal and donor atom in metal complexes, using discovery studio visulizer software?

Hello,, The metal complex ligand appears incomplete in the screen of the discovery studio visualizer

30 July 2024 3,354 1 View

How to do pca analysis of c-alpha atom of the protein?

i m interested in pca analysis of c-alpha atoms in gromacs for that i used the following gmx_mpi covar -s mdca.tpr -f mdca.xtc -o eigenvalca.xvg -v eigenvecca.trr -av average.pdb -n index.ndx but...

30 July 2024 1,607 1 View

Why am I observing very high Temperature and Pressure Increase using NPT Ensemble?

Hello everyone, I am running DFT with CP2K software at 1200 K, 1 bar with a periodic system of 64 Al atoms + 2 CO2 atoms. However, I am seeing my temperature slowly increase to >4000 K and my...

22 July 2024 3,177 0 View

How to create parameter and coordinate files for ligand in amber when FATAL error (maybe due to duplicate bond specifications) happens?

Hello, I'm trying to create parameter and coordinate files for a drug (PRG-A01) found on the following page: http://www.probechem.com/products_PRG-A01.html I used the guide made by Michael...

17 July 2024 3,472 3 View

Why Cl atom is not showing in docked comlex of molecule?

During the preparation of a ligand molecule in autodock or openbabel Cl atom is not showing in the .pdbqt file whereas it was present in the pdb and sdf file. Due to this Cl atom is not showing in...

13 July 2024 3,486 6 View