119 related articles for article (PubMed ID: 16859297)
1. Toward an alternative hardness kernel matrix structure in the Electronegativity Equalization Method (EEM).
Chaves J; Barroso JM; Bultinck P; Carbó-Dorca R
J Chem Inf Model; 2006; 46(4):1657-65. PubMed ID: 16859297
[TBL] [Abstract][Full Text] [Related]
2. A modified electronegativity equalization method for fast and accurate calculation of atomic charges in large biological molecules.
Ouyang Y; Ye F; Liang Y
Phys Chem Chem Phys; 2009 Aug; 11(29):6082-9. PubMed ID: 19606317
[TBL] [Abstract][Full Text] [Related]
3. Electronegativity equalization method: parameterization and validation for organic molecules using the Merz-Kollman-Singh charge distribution scheme.
Jirousková Z; Vareková RS; Vanek J; Koca J
J Comput Chem; 2009 May; 30(7):1174-8. PubMed ID: 18988249
[TBL] [Abstract][Full Text] [Related]
4. The electronegativity equalization method and the split charge equilibration applied to organic systems: parametrization, validation, and comparison.
Verstraelen T; Van Speybroeck V; Waroquier M
J Chem Phys; 2009 Jul; 131(4):044127. PubMed ID: 19655857
[TBL] [Abstract][Full Text] [Related]
5. Fast calculation of quantum chemical molecular descriptors from the electronegativity equalization method.
Bultinck P; Langenaeker W; Carbó-Dorca R; Tollenaere JP
J Chem Inf Comput Sci; 2003; 43(2):422-8. PubMed ID: 12653504
[TBL] [Abstract][Full Text] [Related]
6. Optimized and parallelized implementation of the electronegativity equalization method and the atom-bond electronegativity equalization method.
Vareková RS; Koca J
J Comput Chem; 2006 Feb; 27(3):396-405. PubMed ID: 16381078
[TBL] [Abstract][Full Text] [Related]
7. A new scheme for electronegativity equalization as a source of electronic descriptors: application to chemical reactivity.
Oliferenko AA; Krylenko PV; Palyulin VA; Zefirov NS
SAR QSAR Environ Res; 2002 Mar; 13(2):297-305. PubMed ID: 12071657
[TBL] [Abstract][Full Text] [Related]
8. Inductive electronegativity scale. Iterative calculation of inductive partial charges.
Cherkasov A
J Chem Inf Comput Sci; 2003; 43(6):2039-47. PubMed ID: 14632456
[TBL] [Abstract][Full Text] [Related]
9. Kirchhoff atomic charges fitted to multipole moments: implementation for a virtual screening system.
Yakovenko O; Oliferenko AA; Bdzhola VG; Palyulin VA; Zefirov NS
J Comput Chem; 2008 Jun; 29(8):1332-43. PubMed ID: 18172839
[TBL] [Abstract][Full Text] [Related]
10. The importance of the external potential on group electronegativity.
Leyssens T; Geerlings P; Peeters D
J Phys Chem A; 2005 Nov; 109(43):9882-9. PubMed ID: 16833304
[TBL] [Abstract][Full Text] [Related]
11. Nonmetallic electronegativity equalization and point-dipole interaction model including exchange interactions for molecular dipole moments and polarizabilities.
Smalø HS; Astrand PO; Jensen L
J Chem Phys; 2009 Jul; 131(4):044101. PubMed ID: 19655831
[TBL] [Abstract][Full Text] [Related]
12. Partial charge calculation method affects CoMFA QSAR prediction accuracy.
Mittal RR; Harris L; McKinnon RA; Sorich MJ
J Chem Inf Model; 2009 Mar; 49(3):704-9. PubMed ID: 19239274
[TBL] [Abstract][Full Text] [Related]
13. Rapid calculation of accurate atomic charges for proteins via the electronegativity equalization method.
Ionescu CM; Geidl S; Svobodová Vařeková R; Koča J
J Chem Inf Model; 2013 Oct; 53(10):2548-58. PubMed ID: 23968236
[TBL] [Abstract][Full Text] [Related]
14. Fast assignment of accurate partial atomic charges: an electronegativity equalization method that accounts for alternate resonance forms.
Gilson MK; Gilson HS; Potter MJ
J Chem Inf Comput Sci; 2003; 43(6):1982-97. PubMed ID: 14632449
[TBL] [Abstract][Full Text] [Related]
15. Molecule kernels: a descriptor- and alignment-free quantitative structure-activity relationship approach.
Mohr JA; Jain BJ; Obermayer K
J Chem Inf Model; 2008 Sep; 48(9):1868-81. PubMed ID: 18767832
[TBL] [Abstract][Full Text] [Related]
16. High-quality and universal empirical atomic charges for chemoinformatics applications.
Geidl S; Bouchal T; Raček T; Svobodová Vařeková R; Hejret V; Křenek A; Abagyan R; Koča J
J Cheminform; 2015; 7():59. PubMed ID: 26633997
[TBL] [Abstract][Full Text] [Related]
17. On the foundations of chemical reactivity theory.
Cohen MH; Wasserman A
J Phys Chem A; 2007 Mar; 111(11):2229-42. PubMed ID: 17388293
[TBL] [Abstract][Full Text] [Related]
18. A new scale of electronegativity based on electrophilicity index.
Noorizadeh S; Shakerzadeh E
J Phys Chem A; 2008 Apr; 112(15):3486-91. PubMed ID: 18331007
[TBL] [Abstract][Full Text] [Related]
19. Quantitative structure-activity relationship study on the anti-HIV-1 activity of novel 6-naphthylthio HEPT analogs.
Riahi S; Pourbasheer E; Dinarvand R; Ganjali MR; Norouzi P
Chem Biol Drug Des; 2009 Aug; 74(2):165-72. PubMed ID: 19549086
[TBL] [Abstract][Full Text] [Related]
20. ACKS2: atom-condensed Kohn-Sham DFT approximated to second order.
Verstraelen T; Ayers PW; Van Speybroeck V; Waroquier M
J Chem Phys; 2013 Feb; 138(7):074108. PubMed ID: 23444998
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
