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Efficient and Accurate Free Energy Calculations on Trypsin Inhibitors

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Architecture, implementation and parallelisation of the GROMOS software for biomolecular simulation

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Free energy calculations of protein–ligand interactions

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Efficiency of alchemical free energy simulations. II. Improvements for thermodynamic integration

(2010) Stefan Bruckner et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Efficiency of alchemical free energy simulations. I. A practical comparison of the exponential formula, thermodynamic integration, and Bennett's acceptance ratio method

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Good Practices in Free-Energy Calculations

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Statistically optimal analysis of samples from multiple equilibrium states

(2008) Michael R. Shirts et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry

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