Linear-Scaling Soft Core Scheme for Alchemical Free Energy Calculations

@inproceedings{Buelens2011LinearScalingSC,
  title={Linear-Scaling Soft Core Scheme for Alchemical Free Energy Calculations},
  author={Floris P. Buelens and Daniel Seeliger and Bert L. de Groot and Helmut Grubm{\"u}ller},
  year={2011}
}
Alchemical free energy calculations hold the promise of unrivalled quantitative accuracy in the computational study of molecular recognition and related biochemical processes. Although noteworthy successes have been reported, there remains significant room for improvement in algorithm design and sampling methods.We here present an alternative formulation of a soft-core nonbonded potential, designed to be suitable for linear mixing of potential functions. The use of soft-core potentials is… CONTINUE READING

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