The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Implementation of the SCC-DFTB Method for Hybrid QM/MM Simulations within the Amber Molecular Dynamics Package
Open accessAbstract
Self-consistent charge density functional tight-binding (SCC-DFTB) is a semiempirical method based on density functional theory and has in many cases been shown to provide relative energies and geometries comparable in accuracy to full DFT or ab initio MP2 calculations using large basis sets. This article shows an implementation of the SCC-DFTB method as part of the new QM/MM support in the AMBER 9 molecular dynamics program suite. Details of the implementation and examples of applications are shown.
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Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
The Amber biomolecular simulation programs
Case, D. A., Cheatham, T. E., Darden, T., Gohlke, H., Luo, R., Merz, K. M., Onufriev, A., Simmerling, C., Wang, B., & Woods, R. J. (2005) · Journal of Computational Chemistry · doi:10.1002/jcc.20290 · Cited by 9,535
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Cited by
Christensen, A. S., Kubař, T., Cui, Q., & Elstner, M. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00584 · Cited by 446
Self-citationApplication of Quantum Computing to Biochemical Systems: A Look to the Future
Cheng, H.-P., Deumens, E., Freericks, J. K., Li, C., & Sanders, B. A. (2020) · Frontiers in Chemistry · doi:10.3389/fchem.2020.587143 · Cited by 53
Metadata
- Authors
- Seabra, G. D. M., Walker, R. C., Elstner, M., Case, D. A., & Roitberg, A. E.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2007-05-24
- Volume
- 111
- Issue
- 26
- Pages
- 5655-5664
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2131906067
- Cited by
- 257
- References
- 2
- FWCI
- 5.30
- Type
- journal article
- Language
- en
- Open access
- green
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- Seabra, G. D. M., Walker, R. C., Elstner, M., Case, D. A., & Roitberg, A. E. (2007). Implementation of the SCC-DFTB Method for Hybrid QM/MM Simulations within the Amber Molecular Dynamics Package. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp070071l
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