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Residues contribution to Binding affinity.

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posted on 2014-06-04, 03:50 authored by Vasanthanathan Poongavanam, Casper SteinmannCasper Steinmann, Jacob Kongsted

Residue energy contribution to the overall binding affinity from the FMO calculation (only significant numbers are shown) is shown for representative compounds. All values are provided in kcal/mol.

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    Computational biologypharmacologyDrug research and developmentdrug designComputer-aided drug designdrug discoveryHIV drug discoverychemistrycomputational chemistrymedicinal chemistrybinding

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