Determining Free Energy Differences Through Non-Linear Morphing

@article{Reinhardt2019DeterminingFE,
  title={Determining Free Energy Differences Through Non-Linear Morphing},
  author={Martin Reinhardt and Helmut Grubmuller},
  journal={Biophysical Journal},
  year={2019}
}
Free energy calculations based on atomistic Hamiltonians and sampling are key to a first principles understanding of biomolecular processes, material properties, and macromolecular chemistry. Here, we generalize the Free Energy Perturbation method and derive non-linear Hamiltonian transformation sequences for optimal sampling accuracy that differ markedly from established linear transformations. We show that our sequences are also optimal for the Bennett Acceptance Ratio (BAR) method, and our… 
2 Citations

Figures from this paper

Advances in the calculation of binding free energies.
TLDR
An overview of the current status of the field is provided, including the use of pathway methods for the quantification of protein-protein interactions, and the challenges that remain when using endstate, alchemical and pathway methods.
Progress in Free Energy Perturbation: Options for Evolving Fragments.
TLDR
How alchemical free energy calculations could have a strong impact in fragment evolution is discussed, and awareness is raised on the challenges that could be encountered applying this methodology in FBDD studies.

References

SHOWING 1-10 OF 26 REFERENCES
Proceedings of the National Academy of Sciences, USA
TLDR
The song below is a talking blues in the style of Woody Guthrie, written by Joel Herskowitz, a pediatric neurologist working in Boston, and sung by Joel and his brother Ira.
The Journal of Chemical Physics 111
  • 9352
  • 1999
The Journal of Chemical Physics 129
  • 124105
  • 2008
Journal of Computational Physics 22
  • 245
  • 1976
The Journal of Chemical Physics 22
  • 1420
  • 1954
ACS Central Science 4
  • 1708
  • 2018
Journal of Medicinal Chemistry 61
  • 638
  • 2018
Physical Review Letters 120
  • 135503
  • 2018
Physical Review Materials 2
  • 093603
  • 2018
Journal of Computational and Graphical Statistics 26
  • 54
  • 2017
...
1
2
3
...