Electrostatic interactions free energy calculations

One of the most critical technical issues regarding LIE type of calculations seems to be the treatment of electrostatic interactions, at least for charged ligands. These problems were discussed in Ref. 19 using the trypsin-benzamidine complex as an illustration. The starting point was then that one should expect, or require, that the electrostatic free energies calculated with the LIE method have some physical meaning, even in... 

C. Chipot, C. Millot, B. Maigret, and P. A. Kollman, y. Chem. Phys., 101, 7953 (1994). Molecular Dynamics Free Energy Simulations Influence of the Truncation of Long Range Non-bonded Electrostatic Interactions on Free Energy Calculations of Polar Molecules. 

The electrostatic calculations result in elements of the interaction free energy matrix llG,yll. It is written in the following format by our program and contains all the energies required to solve for the pH-dependent properties of interest. The form and content of the data file is as follows ... 

A. Karshikov, R. Engh, W. Bode, and B. Atanasov, Eur. Biophys. J., 17, 287 (1989). Electrostatic Interactions in Proteins Calculations of the Electrostatic Term of Free Energy and the Electrostatic Potential Field. 

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