The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
Systematic Improvement of a Classical Molecular Model of Water
Open accessAbstract
We report the iAMOEBA ("inexpensive AMOEBA") classical polarizable water model. The iAMOEBA model uses a direct approximation to describe electronic polarizability, in which the induced dipoles are determined directly from the permanent multipole electric fields and do not interact with one another. The direct approximation reduces the computational cost relative to a fully self-consistent polarizable model such as AMOEBA. The model is parameterized using ForceBalance, a systematic optimization method that simultaneously utilizes training data from experimental measurements and high-level ab initio calculations. We show that iAMOEBA is a highly accurate model for water in the solid, liquid, and gas phases, with the ability to fully capture the effects of electronic polarization and predict a comprehensive set of water properties beyond the training data set including the phase diagram. The increased accuracy of iAMOEBA over the fully polarizable AMOEBA model demonstrates ForceBalance as a method that allows the researcher to systematically improve empirical models by efficiently utilizing the available data.
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Cites
An Algorithm for Least-Squares Estimation of Nonlinear Parameters
Marquardt, D. W. (1963) · Journal of the Society for Industrial and Applied Mathematics · doi:10.1137/0111030 · Cited by 30,728
How fast-folding proteins fold
Lindorff-Larsen, K., Piana, S., Dror, R. O., & Shaw, D. E. (2011) · Science · doi:10.1126/science.1208351 · Cited by 1,980
Interatomic Potentials from First-Principles Calculations: The Force-Matching Method
Ercolessi, F., & Adams, J. B. (1994) · Europhysics Letters (EPL) · doi:10.1209/0295-5075/26/8/005 · Cited by 1,455
Lin, Y.-S., Bowman, G. R., Beauchamp, K. A., & Pande, V. S. (2012) · Biophysical Journal · doi:10.1016/j.bpj.2011.12.002 · Cited by 111
Self-citation
Cited by
Piana, S., Donchev, A. G., Robustelli, P., & Shaw, D. E. (2015) · The Journal of Physical Chemistry B · doi:10.1021/jp508971m · Cited by 852
How Water’s Properties Are Encoded in Its Molecular Structure and Energies
Brini, E., Fennell, C. J., Fernandez-Serra, M., Hribar-Lee, B., Lukšič, M., & Dill, K. A. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00259 · Cited by 518
Molecular Dynamics Simulations of Membrane Permeability
Venable, R. M., Krämer, A., & Pastor, R. W. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00486 · Cited by 394
Nguyen, T. T., Székely, E., Imbalzano, G., Behler, J., Csányi, G., Ceriotti, M., Götz, A. W., & Paesani, F. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5024577 · Cited by 171
Finding Our Way in the Dark Proteome
Bhowmick, A., Brookes, D. H., Yost, S. R., Dyson, H. J., Forman-Kay, J. D., Gunter, D., Head-Gordon, M., Hura, G. L., Pande, V. S., Wemmer, D. E., et al. (2016) · Journal of the American Chemical Society · doi:10.1021/jacs.6b06543 · Cited by 128
Self-citationRaiteri, P., Schuitemaker, A., & Gale, J. D. (2020) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.0c01582 · Cited by 63
Metadata
- Authors
- Wang, L.-P., Head-Gordon, T., Ponder, J. W., Ren, P., Chodera, J. D., Eastman, P. K., Martinez, T. J., & Pande, V. S.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2013-08-14
- Volume
- 117
- Issue
- 34
- Pages
- 9956-9972
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2171697771
- Cited by
- 330
- References
- 4
- FWCI
- 17.65
- Type
- journal article
- Language
- en
- Open access
- green
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