Interface Force Field
| Submission declined by Josephshlee (talk) 06:32, 30 January 2019 (UTC).} |  |
}|| }}
- If you would like to continue working on the submission, click on the "Edit" tab at the top of the window.
- If you have not resolved the issues listed above, your draft will be declined again and potentially deleted.
- If you need extra help, please ask us a question at the AfC Help Desk or get live help from experienced editors.
- Please do not remove reviewer comments or this notice until the submission is accepted.
The reviewer(s) who declined this submission will be listed in the page history. Last edited by WikiMasterBot2 12 months ago. }}
The Interface Force Field is a software and surface model database for the simulation of compounds across the periodic table on the 0.1 to 1000 nm scale.[1] IFF combines previously separate biomolecular simulations and materials simulations into a single modeling platform and can be used along with standard molecular dynamics and Monte Carlo codes.[2][3][4][5]
IFF involves a description of chemical bonding close to the true electronic structure of compounds and reaches high accuracy in the reproduction of structures and relative energies. The energy expression is a widely compatible classical Hamiltonian and all parameters include a physical interpretation, thus enabling a thermodynamically consistent description of different classes of compounds across the periodic table. The simulation of chemical reactions is feasible via simple bond re-formation rules or modifications of harmonic bond potentials to Morse potentials using data from experiment and quantum mechanics.
Applications include metals, alloys, minerals, polymers, biopolymers, 2D materials, ceramics, and related interfaces in bioinspired materials, catalysts, composites, building materials, and therapeutics.[6][7][8]
References
- ↑ Heinz, Hendrik; Lin, Tzu-Jen; Kishore Mishra, Ratan; Emami, Fateme S. (2013-02-12). "Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field". Langmuir. 29 (6): 1754–1765. doi:10.1021/la3038846. ISSN 0743-7463. PMID 23276161.
- ↑ Materials Studio 7.0 Program Suite and User Guide. Biovia/Accelrys, Inc.: Cambridge, UK, 2015.
- ↑ Phillips, James C.; Braun, Rosemary; Wang, Wei; Gumbart, James; Tajkhorshid, Emad; Villa, Elizabeth; Chipot, Christophe; Skeel, Robert D.; Kalé, Laxmikant (2005). "Scalable molecular dynamics with NAMD". Journal of Computational Chemistry. 26 (16): 1781–1802. Bibcode:1984JCoCh...5..500B. doi:10.1002/jcc.20289. ISSN 1096-987X. PMC 2486339. PMID 16222654.
- ↑ Plimpton, Steve (1995-03-01). "Fast Parallel Algorithms for Short-Range Molecular Dynamics". Journal of Computational Physics. 117 (1): 1–19. Bibcode:1995JCoPh.117....1P. doi:10.1006/jcph.1995.1039. ISSN 0021-9991.
- ↑ Lindahl, Erik; Hess, Berk; van der Spoel, David; Kasson, Peter M.; Smith, Jeremy C.; Shirts, Michael R.; Apostolov, Rossen; Bjelkmar, Pär; Larsson, Per (2013-04-01). "GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit". Bioinformatics. 29 (7): 845–854. doi:10.1093/bioinformatics/btt055. ISSN 1367-4803. PMC 3605599. PMID 23407358.
- ↑ Heinz, Hendrik; Farmer, Barry L.; Pandey, Ras B.; Slocik, Joseph M.; Patnaik, Soumya S.; Pachter, Ruth; Naik, Rajesh R. (2009-07-22). "Nature of Molecular Interactions of Peptides with Gold, Palladium, and Pd−Au Bimetal Surfaces in Aqueous Solution". Journal of the American Chemical Society. 131 (28): 9704–9714. doi:10.1021/ja900531f. ISSN 0002-7863. PMID 19552440.
- ↑ Mishra, Ratan K.; Mohamed, Aslam Kunhi; Geissbühler, David; Manzano, Hegoi; Jamil, Tariq; Shahsavari, Rouzbeh; Kalinichev, Andrey G.; Galmarini, Sandra; Tao, Lei; Heinz, Hendrik; Pellenq, Roland; Van Duin, Adri C.T.; Parker, Stephen C.; Flatt, Robert J.; Bowen, Paul (2017-12-01). "cemff: A force field database for cementitious materials including validations, applications and opportunities". Cement and Concrete Research. 102: 68–89. doi:10.1016/j.cemconres.2017.09.003. ISSN 0008-8846.
- ↑ Yoreo, James J. De; Huang, Yu; Heinz, Hendrik; Duan, Xiangfeng; Lin, Zhaoyang; Zhang, Shuai; Liu, Juan; Zhu, Enbo; Chen, Jiajun (2018-12-07). "Building two-dimensional materials one row at a time: Avoiding the nucleation barrier". Science. 362 (6419): 1135–1139. Bibcode:2018Sci...362.1135C. doi:10.1126/science.aau4146. ISSN 1095-9203. PMID 30523105.
This article "Interface Force Field" is from Wikipedia. The list of its authors can be seen in its historical and/or the page Edithistory:Interface Force Field. Articles copied from Draft Namespace on Wikipedia could be seen on the Draft Namespace of Wikipedia and not main one.
