The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
Polarization effects in molecular mechanical force fields
Open accessAbstract
The focus here is on incorporating electronic polarization into classical molecular mechanical force fields used for macromolecular simulations. First, we briefly examine currently used molecular mechanical force fields and the current status of intermolecular forces as viewed by quantum mechanical approaches. Next, we demonstrate how some components of quantum mechanical energy are effectively incorporated into classical molecular mechanical force fields. Finally, we assess the modeling methods of one such energy component-polarization energy-and present an overview of polarizable force fields and their current applications. Incorporating polarization effects into current force fields paves the way to developing potentially more accurate, though more complex, parameterizations that can be used for more realistic molecular simulations.
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Cites
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Simulation of Ca2+ and Mg2+ Solvation Using Polarizable Atomic Multipole Potential
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Cited by
Current Status of the AMOEBA Polarizable Force Field
Ponder, J. W., Wu, C., Ren, P., Pande, V. S., Chodera, J. D., Schnieders, M. J., Haque, I., Mobley, D. L., Lambrecht, D. S., DiStasio, R. A., et al. (2010) · The Journal of Physical Chemistry B · doi:10.1021/jp910674d · Cited by 1,440
Perspective: Coarse-grained models for biomolecular systems
Noid, W. G. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4818908 · Cited by 893
Lemkul, J. A., Huang, J., Roux, B., & MacKerell, A. D. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00505 · Cited by 623
Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator
Lopes, P. E. M., Huang, J., Shim, J., Luo, Y., Li, H., Roux, B., & MacKerell, A. D. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct400781b · Cited by 386
Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems
Grisafi, A., Wilkins, D. M., Csányi, G., & Ceriotti, M. (2018) · Physical Review Letters · doi:10.1103/physrevlett.120.036002 · Cited by 309
Metadata
- Authors
- Cieplak, P., Dupradeau, F.-Y., Duan, Y., & Wang, J.
- Venue
- Journal of Physics: Condensed Matter
- Publisher
- IOP Publishing
- Published
- 2009-07-24
- Volume
- 21
- Issue
- 33
- Pages
- 333102
- ISSN
- 0953-8984 (ISSN-L)
- 1361-648X
- OpenAlex
- W2041074466
- Cited by
- 322
- References
- 4
- FWCI
- 11.15
- Type
- journal article
- Language
- en
- Open access
- bronze
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