Chapter 2 Quantifying Uncertainty and Sampling Quality in Biomolecular Simulations
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- 3 September 2009
- book chapter
- Published by Elsevier in Annual Reports in Computational Chemistry
- Vol. 5, 23-48
- https://doi.org/10.1016/s1574-1400(09)00502-7
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This publication has 32 references indexed in Scilit:
- From data to probability densities without histogramsComputer Physics Communications, 2008
- How Efficient Is Replica Exchange Molecular Dynamics? An Analytic ApproachJournal of Chemical Theory and Computation, 2008
- On the Structural Convergence of Biomolecular Simulations by Determination of the Effective Sample SizeThe Journal of Physical Chemistry B, 2007
- Ensemble-Based Convergence Analysis of Biomolecular TrajectoriesBiophysical Journal, 2006
- A Second Look at Canonical Sampling of Biomolecules Using Replica Exchange SimulationJournal of Chemical Theory and Computation, 2006
- Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integrationThe Journal of Chemical Physics, 2005
- Replica-exchange molecular dynamics method for protein foldingChemical Physics Letters, 1999
- Statistical and systematic errors in Monte Carlo samplingJournal of Statistical Physics, 1991
- A Monte Carlo method for determining free-energy differences and transition state theory rate constantsThe Journal of Chemical Physics, 1985
- New Method for the Statistical Computation of Polymer DimensionsThe Journal of Chemical Physics, 1959