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Path integral free-energy perturbation and umbrella sampling

The Integrated Path-Integral Free-Energy Perturbation and Umbrella-Sampling (PI-FEP/UM) Method... [Pg.93]

Major DT, Gao J (2007) An integrated path integral and free-energy perturbation-umbrella sampling method for computing kinetic isotope effects of chemical reactions in solution and in enzymes. J Chem Theory Comput 3 949—960... [Pg.104]

See other pages where Path integral free-energy perturbation and umbrella sampling is mentioned: [Pg.79] [Pg.80] [Pg.99] [Pg.551] [Pg.79] [Pg.80] [Pg.99] [Pg.551] [Pg.317] [Pg.267] [Pg.43]

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Energy integration

Energy path

Free energy perturbation

Free path

Free samples

Integral energy

Integral free energy

Integrated energy

Integrity, samples

Path free energy

Path integrals integral

Path sampling

Perturbation energy

Perturbed energy

Sampling integrative

Umbrella

Umbrella sampling