Publicații

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

 

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