Revisiting Free Energy Calculations: A Theoretical Connection to MM/PBSA and Direct Calculation of the Association Free Energy
Author:
Publisher
Elsevier BV
Subject
Biophysics
Reference25 articles.
1. Computational methods to predict binding free energy in ligand-receptor complexes;Ajay;J. Med. Chem.,1995
2. Ligand binding affinities from MD simulations;Aqvist;Acct. Chem. Res.,2002
3. Electrostatics of nanosystems: application to microtubules and the ribosome;Baker;Proc. Natl. Acad. Sci. USA,2001
4. Free-energy via molecular simulation—applications to chemical and biomolecular systems;Beveridge;Annu. Rev. Biophys. Bio.,1989
5. X-ray structures of small ligand-FKBP complexes provide an estimate for hydrophobic interaction energies;Burkhard;J. Mol. Biol.,2000
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