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Free Energy Computations: A Mathematical Perspective
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“The branches of Σ, being (n −m)-dimensional submanifolds of Rn , can be individually parameterized using a set of coordinates ξ ∈Rn−m , called shape coordinates [43] as they capture the shape changes of the mechanism as it moves on Σ.”
From Thermal Fluctuations of Singular Bar-Joint Mechanisms (2022) · cites this paper as [43]
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Tinker 8: Software Tools for Molecular Design
Rackers, J. A., Wang, Z., Lu, C. T., Laury, M. L., Lagardère, L., Schnieders, M. J., Piquemal, J., Ren, P. Y., & Ponder, J. W. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00529 · Cited by 1,214
Equalities and Inequalities: Irreversibility and the Second Law of Thermodynamics at the Nanoscale
Jarzynski, C. (2011) · Annual Review of Condensed Matter Physics · doi:10.1146/annurev-conmatphys-062910-140506 · Cited by 995
The Adaptive Biasing Force Method: Everything You Always Wanted To Know but Were Afraid To Ask
Comer, J. R., Gumbart, J. C., Hénin, J., Tony Lelièvre, A., Pohorille, A., & Chipot, C. J. (2014) · The Journal of Physical Chemistry B · doi:10.1021/jp506633n · Cited by 492
Enhanced Sampling Methods for Molecular Dynamics Simulations [Article v1.0]
Hénin, J., Tony Lelièvre, A., Shirts, M. R., Valsson, Ó., & Delemotte, L. (2022) · Living Journal of Computational Molecular Science · doi:10.33011/livecoms.4.1.1583 · Cited by 460
Rethinking Metadynamics: From Bias Potentials to Probability Distributions
Invernizzi, M., & Parrinello, M. (2020) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.0c00497 · Cited by 355
Metadata
- Authors
- Lelièvre, T., Rousset, M., & Stoltz, G.
- Affiliations
- Ecole des Ponts ParisTechFrance
- Institut national de recherche en sciences et technologies du numérique (FR)
- Venue
- IMPERIAL COLLEGE PRESS eBooks
- Publisher
- IMPERIAL COLLEGE PRESS
- Published
- 2010-06
- DOI
- 10.1142/p579
- OpenAlex
- W4233702469
- Cited by
- 253
- References
- 0
- Citations by year
- 2026: 7 · 2025: 17 · 2024: 17 · 2023: 29 · 2022: 23 · 2021: 15 · 2020: 19 · 2019: 13 · 2018: 24 · 2017: 11 · 2016: 25 · 2015: 15 · 2014: 10 · 2013: 8 · 2012: 8
- FWCI
- 13.67
- Type
- book
- Language
- en
- Open access
- closed
- Locations
- IMPERIAL COLLEGE PRESS eBooks (publishedVersion)
- Topics
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Physics and Astronomy › Statistical and Nonlinear Physics › Advanced Thermodynamics and Statistical Mechanics
- Keywords
- free energy calculation, free energy methods, thermodynamic integration, statistical mechanics
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
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