HI,

I have a thought but I am not sure it will work and if it worked if it has the end result you want. Now if you reacted FMN ligand with say KOH or NaOH you would get the negatively charged oxygen off the phosphorus. Now the problem I see is that the surface of the Ag NP should be negative. So you have two negative groups that don't want to join. So that said, there are mechanisms where one can take cationic polyelectrolytes and form bridges. My Phd Thesis, Thesis ENHANCED ENZYMATIC HYDROLYSIS OF CELLULOSIC FIBERS BY CATION...

reports on the use of polyelectrolytes and the use in different binding mechanisms. I have an achieved project folder with shorter articles as well that talk about this. Many have used cationic polyelectrolytes as a binder. This is well known in the literature. There are cationic and anionic versions. Polyelectrolytes are widely used in investigations with cationic polyelectrolytes binding to cellulose. In concept you could use say CPAM (cationic polyacrylamide) to bridge FMN and the Ag NP. Now that might not be what you are looking for but I think it is possible to do.

Now one complication is that this will also create Ag NPs that are bridging each other so you will get not only single NPs but complexes where they are bridging with each other NPs forming like floc like structures through binding. The question is what can you live with?

There are other bridging compounds as well to try. I hope this gives you at least some ideas. But the main thing is I see this as a problem to bridge your FMN to the Ag NPs. You need the surface of the Ag NPs to be positive to have a chance of getting the FMN on one way or another. Good luck.

Thank you very much Dr. @John Reye.

Your answer was very helpful in understanding the problem of interaction between Ag nanoparticle and FMN ligand. For sure in aqueous medium this problem will rise. I can maybe try with an oil based medium to overcome this problem.

One more thing, is it possible that the other end of the ligand attaches to the Nanoparticle surface? I ultimately wants the negativity charged oxygen (attached to phosphorus) to be away from AgNP surface and form an outer coating. This resultant anionic complex will than react much better with a cationic lipid membrane.

Please let me know if it's possible to simulate it in any way.

Hello again,

flip it... Okay. Well, then I would not add the NaOH. a surface modification of the Ag NP needs to be made more positive and if that is true then you may have the N electrons bind to the NP so you have the phosphate aligned outward. You still need to decide on a plan that can help encourage a more positive NP. For more detail on this issue be looking up the double layer. This is part of understanding Zeta Potential measurements. There are many references out there but I did cover some of that in my thesis if you care to read up on that. It was all related with how I was using cationic polyelectrolytes. Looking up Zeta Potential and reviewing the concept will help with discussion and illustration to understand a possible way to bind the FMN with the phosphate outward. Reducing the double layer to bring the FMN closer is part of the goal and why I suggested the cPAM or other bridging flocculant. HMW would not likely get you what you want. Positive charge I think is needed to do this. I don't see with FMN how to get a strong covalent bond. I would go after a different ligand if that was the case.

Thank you again Dr. @John Reye.

I'll definitely read your work. It'll give me a better insight towards my problem.

Right now I am focusing on a single Nanoparticle with ligands on its surface. I'll try your suggestions of using a double layers in my simulation.

Hi.

I also have query regarding attachment of stablizer (Thiolated PEG) and a ferrocene ligand on Gold nanoparticles. Which softwares are useful for this type of molecular simulations? Looking for suggestions.

Regards

Hello Dr. Ain,

You can take a look at Nanomaterial builder of CHARMM-GUI.

It has some predefined gold nanoparticles covered with customizable thiol ligand.

I am still searching for the way to attach the ligand of another ligand about the linker.

I would appreciate any suggestions.