On the Hamiltonian replica exchange method for efficient sampling of biomolecular systems: Application to protein structure prediction

By H. Fukunishi, O. Watanabe, S. Takada. 2002

708 citations recorded by the source corpus.

Subfields: Materials Chemistry, Molecular Biology, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/a69f6d4f84c5bf5f2d2a16fe465df408fb570775

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Materials Chemistry

1. Cameron F. Abrams
2. Stefano Moro
3. Giovanni Bussi
4. Veronica Salmaso

In Molecular Biology

1. Cameron F. Abrams
2. Stefano Moro
3. Giovanni Bussi
4. Veronica Salmaso
5. Luca Pinzi
6. Giulio Rastelli
7. Michael Feig

In Spectroscopy

1. Cameron F. Abrams
2. Giovanni Bussi

Citations in the corpus

• Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein Recognition Process: An Overview (2018, background): “…has been introduced, such as the Hamiltonian Replica Exchange (H-REMD), where Hamiltonians are exchanged among replicas instead of temperatures (Fukunishi et al., 2002), and Replica Exchange with Solute Tempering, where a different treatment of the central group and the solvent buffer is…”
• Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration (2013, methodology): “Several recipes for choosing the modified Hamiltonian have been proposed in the literature [207–219].”