Ceilidh ... Re^3: Binding Energies for Receptor Ligand Systems

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Re^3: Binding Energies for Receptor Ligand Systems

I also performed computation of binding energy for simple model. If you have complex A***B with very week binding energy (few kcal/mol), then firstly you should make geometry optimization of complex AB. I used MP2 method at 6-311++(d,p) for system which include C,H,N elements only. Optimized geometry was with full agreement to x-ray analysis. In some cases DFT method excepted too. Then you should performed geometry optimization of moieties A and B.
E_bind = E(A***B) - (E(A) + E(B))

To get true binding energy you should make BSSE correction (see http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C358d654d7eOC-6535-0-00.htm)
and zero point energy (see $HESSIAN input and read carefully output)

Also you can use google(or other) to get answers for general question.

Wed Dec 17 '08 10:16am

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