I am working on the MD simulation for the lipid bilayer composed of different lipids.
I was performing quenching studies in solution state. While plotting the Stern-Volmer graph, which intensity should I use as initial intensity (I0). For example, I take 1 ml of 0.1 M fluorophore...
25 June 2024 5,385 1 View
I am working on lipid bilayer and used water as a solvent. During npt space is formed at the water and bilayer interface. I had performed 4 steps of npt for 1ns, in the 3rd step there was the...
16 April 2024 5,376 0 View
I have a fluorophore and its emission is quenched on adding analyte compound. The overlapping spectra of compound and analyte make UV-vis absorption analysis unreliable. The analyte mixture...
03 April 2024 7,914 1 View
I have a fluorescent compound, I want to represent the colors using CIE diagram. But, I'm confused how to do. Please help me with references or examples.
10 March 2024 3,575 5 View
As I was analyzing an emission quenching data, I came across the term integrated sv plot. I have heard about the "normal" sv plot. Please give me some insights on this. Also, does anyone know...
11 January 2024 5,063 1 View
I came across an equation to find band gap from solution state uv-spectra in literature. Eg= 1242/ lambda onset where lambda onset is the the onset wavelength identified by drawing tangents to...
01 December 2023 9,504 3 View
Is it possible?
29 November 2023 8,375 2 View
I'm planning to carry out PEGylation to increase aqueous solubility of synthesized polythiophene derivative. I'm looking for references on effective PEGylation with detailed process. Any help is...
24 November 2023 1,577 2 View
I am working on the lipid, whose pdb file I have. While giving command gmx pdb2gmx for converting into gro format following error comes out, Fatal error: Residue 'KS7G' not found in residue...
31 October 2023 5,763 0 View
I have to study the molecular dynamics simulation of new lipid whose structure known( molecular formula) for that their parameters needed but I don't have, Could anyone help me?
04 October 2023 4,405 4 View
Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...
06 August 2024 1,495 2 View
kindly reply me. Thanking you in advance.
05 August 2024 7,727 4 View
Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...
03 August 2024 3,371 3 View
I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?
02 August 2024 3,143 4 View
Molecular docking software/ websites?
02 August 2024 8,704 7 View
Can we patent a process flow diagram developed using a process simulator but no actual cases is carried out? For example consider a process for certain product manufacture where a new process flow...
31 July 2024 781 1 View
Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...
29 July 2024 1,092 2 View
Dear All Gromacs User I would like to restart MD without using checkpint .cpt files? I heard there is a way for acheiveing this. Any input and sugegstions are most welcome. Thanking You Budheswar
29 July 2024 3,084 8 View
Good day, I am a student trying to work on Autodock for a project regarding Ligand-DNA interaction so i am quite new to molecular docking. i have followed tutorials and did all the steps...
28 July 2024 2,136 4 View
If I want to calculate molecular dynamics (Gromacs), do I first need to optimize the geometry of the molecule? For example, I first draw the molecule in Avogadro, and then what? I guess I can't...
28 July 2024 673 3 View