10 October 2015 0 5K Report

Hi,

We are trying to perform MD simulation of MHC-Epitope complex and infer free energy following Linear Interaction Energy method. I know that the van der Waals and Electrostatic terms of bound and unbound states of epitope from LIE equation can be obtained from standard potential energy function log file data of simulation. But I am not sure about where to find the  values of two remaining empirical parameters (alpha and beta) from LIE equation.

Please let me know any papers describing such data. Your expert opinions in this regard are always welcome. Please help me out...

Thanks for patient reading

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