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Extension to the weighted histogram analysis method: combining umbrella sampling with free energy calculations
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Cited by
Using AMBER18 for Relative Free Energy Calculations
Song, L. F., Lee, T.-S., Zhu, C., York, D. M., & Merz, K. M. (2019) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.9b00105 · Cited by 234
Computational prediction of protein–protein binding affinities
Siebenmorgen, T., & Zacharias, M. (2020) · WIREs Computational Molecular Science · doi:10.1002/wcms.1448 · Cited by 184
“128 In this case, the bound and unbound states are characterized by different sets of distances that are included as distance restraints and a coupling parameter lambda is employed to transform between the sets of restraints.”
MethodRapid exploration of configuration space with diffusion-map-directed molecular dynamics
Zheng, W., Rohrdanz, M. A., & Clementi, C. (2013) · The Journal of Physical Chemistry B · doi:10.1021/jp401911h · Cited by 86
Ion Distribution and Hydration Structure in the Stern Layer on Muscovite Surface
Kobayashi, K., Liang, Y., Murata, S., Matsuoka, T., Takahashi, S., Nishi, N., & Sakka, T. (2017) · Langmuir · doi:10.1021/acs.langmuir.7b00436 · Cited by 57
Free Energy Surface Reconstruction from Umbrella Samples Using Gaussian Process Regression
Stecher, T., Bernstein, N., & Csányi, G. (2014) · Journal of Chemical Theory and Computation · doi:10.1021/ct500438v · Cited by 56
Metadata
- Authors
- Souaille, M., & Roux, B.
- Venue
- Computer Physics Communications
- Publisher
- Elsevier BV
- Published
- 2001-03
- Volume
- 135
- Issue
- 1
- Pages
- 40-57
- ISSN
- 0010-4655 (ISSN-L)
- OpenAlex
- W1964758803
- Cited by
- 999
- References
- 0
- FWCI
- 2.79
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Extension to the weighted histogram analysis method: combining umbrella sampling with free energy calculations. https://app.cochat.ai/papers/10.1016/s0010-4655(00)00215-0
- The paper
- Souaille, M., & Roux, B. (2001). Extension to the weighted histogram analysis method: combining umbrella sampling with free energy calculations. Computer Physics Communications. https://doi.org/10.1016/s0010-4655(00)00215-0
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
