Extension to the weighted histogram analysis method: combining umbrella sampling with free energy calculations

By M. Souaille, Benoît Roux. 2001

766 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Molecular Biology

View Paper: https://www.semanticscholar.org/paper/376099c9ba74aae00c2d4f16e238006ebb4acbe4

How researchers see this paper

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

In Atomic and Molecular Physics, and Optics

1. Steffen Lindert
2. W. Sinko
3. Christoph Wehmeyer
4. James Andrew McCammon
5. Frank No'e
6. J. Kästner
7. Hao Wu
8. Fabian Paul

In Molecular Biology

1. Frank No'e
2. Steffen Lindert
3. W. Sinko
4. Christoph Wehmeyer
5. James Andrew McCammon
6. J. Kästner
7. Hao Wu
8. Fabian Paul

Citations in the corpus

• Umbrella sampling (2011, methodology): “35 , 36 It aims to minimize the statistical error of P u ( ξ ).”
• Multiensemble Markov models of molecular thermodynamics and kinetics (2016, methodology): “In addition, according to our experience, the convergence of the TRAM algorithm can be significantly sped up by adding an extra update step to each iteration that shifts local free energies f ki by δ i as follows: with [37] Note that we can obtain from Eqs.”
• Accounting for receptor flexibility and enhanced sampling methods in computer aided drug design (2013, methodology): “The free energy curves are combined using techniques such as the weighted histogram analysis method [WHAM, (51,52)].”