Computational Chemistry And Biology
i have a relatively straight forward project that i am hoping to get some help with. I am interested in docking a protein which has a pdb-available crystal structure with 6 known drugs.
What i would like for each of the 6 dockings are:
(1) a schematic plot/figure showing the docking for each ligand to the active site
(2) a predicted ki
(3) identification of the amino acids involved in binding and a figure showing this
(4) a figure showing the superimposition of the identified ligands (in the absence of the protein)
(5) electrostatic potential surfaces of the inhibitors and their binding energies
(6) orbital energies/quantum mechanics-related areas.
Please let me know if you can recommend any additional areas to the above list to help to fully investigate and characterize the docking of these ligands to the protein.
Also please quote me a rough estimate of your time and total price (excluding the zintro fees).
Thank you!+22 Other Responses
I hope this message finds you well.
I am looking for an expert on computational chemistry to teach me through any alternative video call. I need to learn different aspects on computational and modelling chemistry. Starting from the basic, i would like to learn various applications of computational chemistry for modelling structures and reactions of chemical systems . Therefore, i need a strong course on computational chemistry field and how to use the available software such as schrodinger, bearing in mind that i already has the schroedinger software.
I have also keen interest to learn the software and enhance my knowledge deeply in it because i have planned to do my phd in computational chemistry. I will pay $50 per hour.
Noted that my background is computer science, recently, i have started learning chemistry.
I look forward hearing from at your earliest convenience.
miasser+23 Other Responses
I am looking for phd level who knows hplc , analytical chemistry statistics , adsorption mechanisms etc .+33 Other Responses
I am not sure how to deal with suction. If a piston cylinder with a certain mass on top (is at maximum position) pressurized. Then if we invert the whole system and start cooling the system so that pressure decreases to a certain level that can suck the system up to the its minimum position. Please correct me if i am wrong here, although the volume is reducing but i believe the system is doing the work and not the mass hence it is work done by the system and the correct equation to use is
-q(in)-w(out)=du. Thank you.+3 Other Responses