These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
300 related articles for article (PubMed ID: 21942712)
1. Transferability of atomic multipoles in amino acids and peptides for various density partitions. Woińska M; Dominiak PM J Phys Chem A; 2013 Feb; 117(7):1535-47. PubMed ID: 21942712 [TBL] [Abstract][Full Text] [Related]
2. Molecular and crystal properties of ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate from experimental and theoretical electron densities. Tsirelson VG; Stash AI; Potemkin VA; Rykounov AA; Shutalev AD; Zhurova EA; Zhurov VV; Pinkerton AA; Gurskaya GV; Zavodnik VE Acta Crystallogr B; 2006 Aug; 62(Pt 4):676-88. PubMed ID: 16840817 [TBL] [Abstract][Full Text] [Related]
3. Experimental and theoretical charge density distribution in a host-guest system: synthetic terephthaloyl receptor complexed to adipic acid. Nguyen TH; Howard ST; Hanrahan JR; Groundwater PW; Platts JA; Hibbs DE J Phys Chem A; 2012 Jun; 116(23):5618-28. PubMed ID: 22548484 [TBL] [Abstract][Full Text] [Related]
5. Aspherical-atom scattering factors from molecular wave functions. 1. Transferability and conformation dependence of atomic electron densities of peptides within the multipole formalism. Koritsanszky T; Volkov A; Coppens P Acta Crystallogr A; 2002 Sep; 58(Pt 5):464-72. PubMed ID: 12192120 [TBL] [Abstract][Full Text] [Related]
6. Transferability and reproducibility in electron-density studies--bond-topological and atomic properties of tripeptides of the type L-alanyl-X-L-alanine. Grabowsky S; Kalinowski R; Weber M; Förster D; Paulmann C; Luger P Acta Crystallogr B; 2009 Aug; 65(Pt 4):488-501. PubMed ID: 19617685 [TBL] [Abstract][Full Text] [Related]
11. Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations. Sagui C; Pomorski P; Darden TA; Roland C J Chem Phys; 2004 Mar; 120(9):4530-44. PubMed ID: 15268621 [TBL] [Abstract][Full Text] [Related]
12. Atoms-in-molecules study of the genetically encoded amino acids. II. Computational study of molecular geometries. Matta CF; Bader RF Proteins; 2002 Aug; 48(3):519-38. PubMed ID: 12112676 [TBL] [Abstract][Full Text] [Related]
13. A new force field (ECEPP-05) for peptides, proteins, and organic molecules. Arnautova YA; Jagielska A; Scheraga HA J Phys Chem B; 2006 Mar; 110(10):5025-44. PubMed ID: 16526746 [TBL] [Abstract][Full Text] [Related]
14. Atoms-in-molecules study of the genetically encoded amino acids. III. Bond and atomic properties and their correlations with experiment including mutation-induced changes in protein stability and genetic coding. Matta CF; Bader RF Proteins; 2003 Aug; 52(3):360-99. PubMed ID: 12866050 [TBL] [Abstract][Full Text] [Related]
15. On the transferability of QTAIMC descriptors derived from X-ray diffraction data and DFT calculations: substituted hydropyrimidine derivatives. Rykounov AA; Stash AI; Zhurov VV; Zhurova EA; Pinkerton AA; Tsirelson VG Acta Crystallogr B; 2011 Oct; 67(Pt 5):425-36. PubMed ID: 21931212 [TBL] [Abstract][Full Text] [Related]
16. Atomic forces for geometry-dependent point multipole and gaussian multipole models. Elking DM; Perera L; Duke R; Darden T; Pedersen LG J Comput Chem; 2010 Nov; 31(15):2702-13. PubMed ID: 20839297 [TBL] [Abstract][Full Text] [Related]
17. Atomic properties of selected biomolecules: quantum topological atom types of carbon occurring in natural amino acids and derived molecules. Popelier PL; Aicken FM J Am Chem Soc; 2003 Feb; 125(5):1284-92. PubMed ID: 12553830 [TBL] [Abstract][Full Text] [Related]
18. On the basis-set dependence of local and integrated electron density properties: Application of a new computer program for quantum-chemical density analysis. Volkov A; Koritsanszky T; Chodkiewicz M; King HF J Comput Chem; 2009 Jul; 30(9):1379-91. PubMed ID: 19031414 [TBL] [Abstract][Full Text] [Related]
19. Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density. Volkov A; Gatti C; Abramov Y; Coppens P Acta Crystallogr A; 2000 May; 56 (Pt 3)():252-8. PubMed ID: 10851587 [TBL] [Abstract][Full Text] [Related]