λ-dynamics: A new approach to free energy calculations
1996; American Institute of Physics; Volume: 105; Issue: 6 Linguagem: Inglês
10.1063/1.472109
ISSN1520-9032
AutoresXiangjie Kong, Charles L. Brooks,
Tópico(s)Origins and Evolution of Life
ResumoWe present a novel and efficient method for performing free energy calculations. Treating the conventional λ variables associated with the ‘‘progress’’ in the chemical coordinates dynamically, our approach transforms free energy calculations into calculating potentials of mean force in the λ-space with molecular dynamics. This extended Hamiltonian formalism utilizes the full power of umbrella sampling techniques and the weighted histogram analysis method. Applications to free energies of hydration and a model illustrating competitive binding calculations are presented. These calculations demonstrate the robustness and flexibility of the new λ-dynamics approach.
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