Publicații
2018
27. S. N. Fejer, R. G. Mantell, D. J. Wales; Mol. Phys. (in press)
Designing Hierarchical Molecular Complexity: Icosahedra of Addressable Icosahedra
2017
26. Z. Antal, J. Szoverfi and S. N. Fejer, J. Chem. Inf. Model, 57(4), 910-917 (2017).
Predicting the Initial Steps of Salt Stable Cowpea Chlorotic Mottle Virus Capsid Assembly with Atomistic Force Fields
2015
25. S. N. Fejer and D. J. Wales, Soft Matter 11(33), 6663-6668 (2015).
Design of a Kagome lattice from soft anisotropic particles
24. S. N. Fejer, D. Chakrabarti, H. Kusumaatmaja and D. J. Wales, Nanoscale 6(16), 9448-9456 (2014).
Design principles for Bernal spirals and helices with tunable pitch
23. B. Jójárt, M. Posa, B. Viskolcz and S. N. Fejer, J. Chem. Phys. 140(14), 144302 (2014).
Global optimization of cholic acid aggregates
2013
22. S. W. Olesen, S. N. Fejer, D. Chakrabarti and D. J. Wales, RSC Advances (in press)
A left-handed building block self-assembles into right- and left-handed helices
21. C. J. Forman, S. N. Fejer, D. Chakrabarti, P. Barker and D. J. Wales, J. Phys. Chem. B (in press)
Local frustration determines molecular and macroscopic helix structures
(also featured on the cover of the journal)
20. I. Jákli, I. G. Csizmadia, S. N. Fejer, Ö. Farkas, B. Viskolcz, S. J. Knak Jensen, A. Perczel, Chem. Phys. Lett., 563, 80-87 (2013).
Helix compactness and stability: Electron structure calculations of conformer dependent thermodynamic functions
2011
19. Z. A. Jenei, G. Z. Warren, M. Hasan, V. A. Zammit, A. M. Dixon, FASEB J., 25, 4522-4530 (2011).
Packing of transmembrane domain 2 of carnitine palmitoyltransferase-1A affects oligomerization and malonyl-CoA sensitivity of the mitochondrial outer membrane protein
18. S. N. Fejer, D. Chakrabarti and D. J. Wales, Soft Matter, 7, 3553-3564 (2011).
Self-assembly of anisotropic particles
17. D. Chakrabarti, S. N. Fejer and D. J. Wales, Royal Society of Chemistry Theoretical and Computational Book Series 4: Computational Nanoscience (2011).
Self-assembly of nanoclusters: An energy landscape perspective
2010
16. S. N. Fejer, D. Chakrabarti and D. J. Wales, ACS Nano, 4, 219-228 (2010).
Emergent complexity from simple anisotropic building blocks: Shells, tubes and spirals
15. M.S. Bauer, B. Strodel, S.N. Fejer, E.F. Koslover and D.J. Wales, J. Chem. Phys., 132, 054101 (2010).
Interpolation Schemes for Peptide Rearrangements
14. E. Malolepsza, B. Strodel, M. Khalili, S. A. Trygubenko, S. N. Fejer and David J. Wales, J. Comp. Chem., 131, 1402-1409 (2010).
Symmetrisation of the AMBER and CHARMM Force Fields
2009
13. Z. A. Jenei, K. Borthwick, V. A. Zammit, and A. M. Dixon, J. Biol. Chem., 284, 6988-6997 (2009).
Self-association of transmembrane domain (TM) 2, but not TM 1, in carnitine palmitoyltransferase 1A: Role of GXXXG(A) motifs
12. D. Chakrabarti, S. N. Fejer and D. J. Wales, Proc. Natl. Acad. Sci. USA, 106, 20164-20167 (2009).
Rational design of helical architectures
11. S. N. Fejer, T. R. James, J. Hernández-Rojas and D. J. Wales, Phys. Chem. Chem. Phys. 11, 2098–2104 (2009).
Energy landscapes for shells assembled from pentagonal and hexagonal pyramids
2007
10. B. Viskolcz, M. Szori, R. Izsak, S. N. Fejer and I. G. Csizmadia, Int. J. Quant. Chem. 107, 1826–1834 (2007).
Thermodynamic functions of conformational changes, Part IV: Functional analysis of conformational entropy of substituted ethane and methanol
9. S. N. Fejer and D. J. Wales, Phys. Rev. Lett. 99 (8), 086106 (2007).
Helix self-assembly from anisotropic molecules
8. B. Viskolcz, S. N. Fejer, S. J. K. Jensen, A. Perczel and I. G. Csizmadia, Chem. Phys. Lett. 40, 123–126 (2007).
Information accumulation in helical oligopeptide structures
2006
7. B. Viskolcz, S. N. Fejer, M. Szori and I. G. Csizmadia, Mol. Phys. 104,795–803 (2006).
Thermodynamic functions of conformational changes I. A comparative first principle study on 1,2-disubstituted ethanes
6. B. Viskolcz, S. N. Fejer and I. G. Csizmadia, J. Phys. Chem. A 110, 3808–3813 (2006).
Thermodynamic functions of conformational changes II:conformational entropy as a measure of information accumulation
5. M. A. Sahai, S. N. Fejer, B. Viskolcz, E. F. Pai, and I. G. Csizmadia, J. Phys. Chem. A 110, 11527–11536 (2006).
First-principle computational study on the full conformational space of L-threonine diamide, the energetic stability of cis and trans isomers
4. S. N. Fejer, B. Viskolcz and I. G. Csizmadia, J. Phys. Chem. A 110, 13325–13331 (2006).
Thermodynamic functions of conformational changes III: Conformational network of glycine diamide folding, entropy lowering and information accumulation
2005
3. J. M. S. Law, S. N. Fejer, D. H. Setiadi, G. A. Chass and B. Viskolcz, J. Mol. Struct. (THEOCHEM) 722, 79–96 (2005).
Molecular orbital computations on lipids. An ab initio exploratory study on the conformations of glycerol and its fluorine congeners
2. C. M. Nagy, S. N. Fejer, L. Berek, J. Molnar and B. Viskolcz, J. Mol. Struct. (THEOCHEM) 726, 55-59 (2005).
Hydrogen bondings in deoxynivalenol (DON) conformations
2004
1. S. N. Fejer, Z. A. Jenei, G. Paragi, J. Mol. Struct. (THEOCHEM) 666-667, 303-310 (2004)
Conformational effects of the valine sidechain on the betaLbetaL extended and type I beta turn backbone structures of MECO-Val-Ala-NHMe and MeCO-Ala-Val-NHMe