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Table representation of search results timeline featuring number of search results per year.

Year Number of Results
1993 1
1994 2
1999 1
2002 1
2003 2
2004 3
2005 1
2006 6
2007 3
2008 3
2009 5
2010 3
2011 10
2012 13
2013 8
2014 14
2015 7
2016 12
2017 9
2018 7
2019 11
2020 13
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Similar Articles for PMID: 30351006

119 results
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Page 1
Escaping Atom Types in Force Fields Using Direct Chemical Perception.
Mobley DL, Bannan CC, Rizzi A, Bayly CI, Chodera JD, Lim VT, Lim NM, Beauchamp KA, Slochower DR, Shirts MR, Gilson MK, Eastman PK. Mobley DL, et al. J Chem Theory Comput. 2018 Nov 13;14(11):6076-6092. doi: 10.1021/acs.jctc.8b00640. Epub 2018 Oct 30. J Chem Theory Comput. 2018. PMID: 30351006 Free PMC article.
Toward Learned Chemical Perception of Force Field Typing Rules.
Zanette C, Bannan CC, Bayly CI, Fass J, Gilson MK, Shirts MR, Chodera JD, Mobley DL. Zanette C, et al. J Chem Theory Comput. 2019 Jan 8;15(1):402-423. doi: 10.1021/acs.jctc.8b00821. Epub 2018 Dec 24. J Chem Theory Comput. 2019. PMID: 30512951 Free PMC article.
Data-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters.
Kantonen SM, Muddana HS, Schauperl M, Henriksen NM, Wang LP, Gilson MK. Kantonen SM, et al. J Chem Theory Comput. 2020 Feb 11;16(2):1115-1127. doi: 10.1021/acs.jctc.9b00713. Epub 2020 Jan 17. J Chem Theory Comput. 2020. PMID: 31917572 Free PMC article.
Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing.
Vanommeslaeghe K, MacKerell AD Jr. Vanommeslaeghe K, et al. J Chem Inf Model. 2012 Dec 21;52(12):3144-54. doi: 10.1021/ci300363c. Epub 2012 Nov 28. J Chem Inf Model. 2012. PMID: 23146088 Free PMC article.
MATCH: an atom-typing toolset for molecular mechanics force fields.
Yesselman JD, Price DJ, Knight JL, Brooks CL 3rd. Yesselman JD, et al. J Comput Chem. 2012 Jan 15;33(2):189-202. doi: 10.1002/jcc.21963. Epub 2011 Nov 1. J Comput Chem. 2012. PMID: 22042689 Free PMC article.
Optimized Lennard-Jones Parameters for Druglike Small Molecules.
Boulanger E, Huang L, Rupakheti C, MacKerell AD Jr, Roux B. Boulanger E, et al. J Chem Theory Comput. 2018 Jun 12;14(6):3121-3131. doi: 10.1021/acs.jctc.8b00172. Epub 2018 May 7. J Chem Theory Comput. 2018. PMID: 29694035 Free PMC article.
Comparison of Methods to Obtain Force-Field Parameters for Metal Sites.
Hu L, Ryde U. Hu L, et al. J Chem Theory Comput. 2011 Aug 9;7(8):2452-63. doi: 10.1021/ct100725a. Epub 2011 Jul 20. J Chem Theory Comput. 2011. PMID: 26606619
Hierarchical atom type definitions and extensible all-atom force fields.
Jin Z, Yang C, Cao F, Li F, Jing Z, Chen L, Shen Z, Xin L, Tong S, Sun H. Jin Z, et al. J Comput Chem. 2016 Mar 15;37(7):653-64. doi: 10.1002/jcc.24244. Epub 2015 Nov 5. J Comput Chem. 2016. PMID: 26537332
Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning.
Cole DJ, Vilseck JZ, Tirado-Rives J, Payne MC, Jorgensen WL. Cole DJ, et al. J Chem Theory Comput. 2016 May 10;12(5):2312-23. doi: 10.1021/acs.jctc.6b00027. Epub 2016 Apr 21. J Chem Theory Comput. 2016. PMID: 27057643 Free PMC article.
Graph Classification of Molecules Using Force Field Atom and Bond Types.
Jippo H, Matsuo T, Kikuchi R, Fukuda D, Matsuura A, Ohfuchi M. Jippo H, et al. Mol Inform. 2020 Jan;39(1-2):e1800155. doi: 10.1002/minf.201800155. Epub 2019 Oct 7. Mol Inform. 2020. PMID: 31589809
119 results
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