I want to calculate diffusion rate of a substrate computationally using molecular dynamics simulation, please help.
Hi!
Maybe you can calculate the mean square displacement which is proportional to D*t, where D is the diffusion coefficient.
I want to model some complex polysaccharides containing non-conventional saccharides as building units. The structures should retain the proper glyscosidic linkage. Please suggest me some tools...
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Can we use the term in context of a particular ligand interaction with the binding site residues of a particular protein, by generating numerous frames of a stable protein-ligand complex using...
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Its well known fact, potential energy generated by molecular minimization usually used to check molecules stability and is the function of torsion energy, bend energy, bond stretch energy,...
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Which is best for ligand-protein complex, binding affinity calculation?
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11 December 2013 1,967 1 View
I am doing docking studies on some proteins belonging to same protein family but different organism, but don't know how to differentiate out the difference in binding mode of ligands to the...
10 November 2013 6,015 1 View
I have done the docking by using DOCK6 software and on the basis of good poses and grid score sorted out a good docked ligand conformation. Now I want to calculate the accurate or some what close...
10 November 2013 2,955 3 View
I want to identify the physicochemical properties of binding pockets of different proteins, as it has reported in some literature that the binding pocket of each protein has different and unique...
10 November 2013 3,379 9 View
09 October 2013 8,566 20 View
Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...
07 August 2024 269 3 View
I need to do some experiment with it in liquid form.
07 August 2024 613 3 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
Why is the molecule's orientation with an electric field affect polarizability? Electrons are diffuse enough to be independent with respect to orientation and effect of electric field on...
03 August 2024 7,843 1 View
I work on MCF7 cell cell for anticaner purpose and I wa to do drug preperation the drug ( secondary metabolites extracted from Aspergillus) My question which solvent is better with these secodary...
03 August 2024 4,725 2 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
Hello everyone, I need to dissolve stigmasterol for an animal experiment, but it hasn't dissolved in either DMSO or vegetable oil. Can anyone recommend the best solvent for stigmasterol?
01 August 2024 7,504 2 View