Dear all,
I want to study the interaction between one organic molecule with other. The hypothesis is some of the key interaction like hydrogen bond formation or lattice energy involved or ethalpy profile. Some of these interactions may be critical in deciding some physical properties like solubility.
Any suggestions, how such studies can be done. Which programs or software can be used?
Hi Elvis,
I can use QM using MOPAC or ORCA, but the problem is how to set the protocol for such calculation. e.g. I have two starting structures like paracetamol structure & tartaric acid structure, how can I arrive at such measurements? How to subject two structures for QM calculations?
I would appreciate your help in this.
Thanks Elvis, hope your suggestion would provide me the solution.
Thanks to Djukic for pointing out the discrepancy or incompleteness of question. Actually I want to compute some key interactions between A & B with computational tools.
Dear,
Ligand binding assays (LBA) is an assay, or an analytic procedure, whose procedure or method relies on the binding of ligand molecules to receptors, antibodies or other macromolecules.
For more informations you can check the following publication: Vivoli, M., Novak, H. R., Littlechild, J. A., Harmer, N. J. Determination of Protein-ligand Interactions Using Differential Scanning Fluorimetry. J. Vis. Exp. (91), e51809.
Cordialy
Marius
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