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Gevorg Grigoryan Absolute free energies of biomolecules from unperturbed ensembles Journal of Computational Chemistry 34

Version of Record online: 16 OCT 2013 | DOI: 10.1002/jcc.23448

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Most methods for computing free-energy differences between conformational states integrate over paths connecting them. If it were possible to estimate absolute free energies of end states, the difference would emerge directly, regardless of how complex a path connecting the two might be. A method for computing absolute free energies provides enough accuracy (in reasonable amounts of simulation time) to enable quantitative comparisons of very different structural states.

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