검색결과 : 11건
| No. | Article |
|---|---|
| 1 |
First-principles free-energy analysis of helix stability: The origin of the low entropy in pi helices Ismer L, Ireta J, Neugebauer J Journal of Physical Chemistry B, 112(13), 4109, 2008 |
| 2 |
Energetics of infinite homopolypeptide chains: A new look at commonly used force fields Penev E, Ireta J, Shea JE Journal of Physical Chemistry B, 112(22), 6872, 2008 |
| 3 |
Theoretical investigations of oxygen-17 NMR chemical shifts to discriminate among helical forms De Gortari I, Galvan M, Ireta J, Segall M, Pickard CJ, Payne M Journal of Physical Chemistry A, 111(50), 13099, 2007 |
| 4 |
Structural transitions in the polyalanine alpha-helix under uniaxial strain Ireta J, Neugebauer J, Scheffler M, Rojo A, Galvan M Journal of the American Chemical Society, 127(49), 17241, 2005 |
| 5 |
On the accuracy of DFT for describing hydrogen bonds: Dependence on the bond directionality Ireta J, Neugebauer J, Scheffler M Journal of Physical Chemistry A, 108(26), 5692, 2004 |
| 6 |
The role of the protons and the electrostatic potential in the reactivity of the (110) sulfated zirconia surface Ireta J, Aparicio F, Viniegra M, Galvan M Journal of Physical Chemistry B, 107(3), 811, 2003 |
| 7 |
On the existence of electronic states confined by charged groups in proteins Aparicio F, Ireta J, Rojo A, Escobar L, Cedillo A, Galvan M Journal of Physical Chemistry B, 107(7), 1692, 2003 |
| 8 |
Density functional theory study of the cooperativity of hydrogen bonds in finite and infinite alpha-helices Ireta J, Neugebauer J, Scheffler M, Rojo A, Galvan M Journal of Physical Chemistry B, 107(6), 1432, 2003 |
| 9 |
Density functional theory study of the cooperativity of hydrogen bonds in finite and infinite alpha-helices (vol 107, pg 1435, 2003) Ireta J, Neugebauer J, Scheffler M, Rojo A, Galvan M Journal of Physical Chemistry B, 107(35), 9616, 2003 |
| 10 |
Local reactivity of charybdotoxin, a K+ channel blocker Ireta J, Galvan M, Cho K, Joannopoulos JD Journal of the American Chemical Society, 120(38), 9771, 1998 |