Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship
We present an introduction to the Jarzynski relationship that makes a strong connection, for a thermodynamic transformation, between the distribution of non-equilibrium work values and the corresponding equilibrium free energy differences. The relationship is discussed in the context of sampling iss...
| Autores principales: | Xiong, H., Crespo, A., Marti, M., Estrin, D., Roitberg, A.E. |
|---|---|
| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_1432881X_v116_n1-3_p338_Xiong |
| Aporte de: |
Ejemplares similares
-
Free energy calculations with non-equilibrium methods: Applications of the Jarzynski relationship
por: Crespo, Alejandro, et al.
Publicado: (2006) -
On the accurate estimation of free energies using the jarzynski equality
Publicado: (2019) -
On the accurate estimation of free energies using the jarzynski equality
por: Arrar, M., et al. -
Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase
por: Crespo, A., et al. -
Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase
por: Crespo, Alejandro, et al.
Publicado: (2005)