Joel Ireta
Title
Cited by
Cited by
Year
On the accuracy of DFT for describing hydrogen bonds: dependence on the bond directionality
J Ireta, J Neugebauer, M Scheffler
The Journal of Physical Chemistry A 108 (26), 5692-5698, 2004
3852004
Density functional theory study of the cooperativity of hydrogen bonds in finite and infinite α-helices
J Ireta, J Neugebauer, M Scheffler, A Rojo, M Galvan
The Journal of Physical Chemistry B 107 (6), 1432-1437, 2003
1252003
Unraveling the stability of polypeptide helices: Critical role of van der Waals interactions
A Tkatchenko, M Rossi, V Blum, J Ireta, M Scheffler
Physical review letters 106 (11), 118102, 2011
1022011
Structural transitions in the polyalanine α-helix under uniaxial strain
J Ireta, J Neugebauer, M Scheffler, A Rojo, M Galván
Journal of the American Chemical Society 127 (49), 17241-17244, 2005
282005
Energetics of infinite homopolypeptide chains: A new look at commonly used force fields
E Penev, J Ireta, JE Shea
The Journal of Physical Chemistry B 112 (22), 6872-6877, 2008
262008
Local reactivity of charybdotoxin, a K+ channel blocker
J Ireta, M Galván, K Cho, JD Joannopoulos
Journal of the American Chemical Society 120 (38), 9771-9778, 1998
251998
Synthesis and characterization of zinc mixed complexes with nalidixate anion and (NN) donors
G Mendoza-Díaz, J Ireta-Moreno
Journal of inorganic biochemistry 54 (4), 235-246, 1994
231994
Origin of cooperativity in hydrogen bonding
J Nochebuena, C Cuautli, J Ireta
Physical Chemistry Chemical Physics 19 (23), 15256-15263, 2017
212017
Phonon spectra and thermodynamic properties of the infinite polyalanine α helix: A density-functional-theory-based harmonic vibrational analysis
L Ismer, J Ireta, S Boeck, J Neugebauer
Physical Review E 71 (3), 031911, 2005
212005
On the existence of electronic states confined by charged groups in proteins
F Aparicio, J Ireta, A Rojo, L Escobar, A Cedillo, M Galvan
The Journal of Physical Chemistry B 107 (7), 1692-1697, 2003
192003
Density functional theory study of the conformational space of an infinitely long polypeptide chain
J Ireta, M Scheffler
The Journal of chemical physics 131 (8), 08B612, 2009
172009
First-principles free-energy analysis of helix stability: The origin of the low entropy in π helices
L Ismer, J Ireta, J Neugebauer
The Journal of Physical Chemistry B 112 (13), 4109-4112, 2008
172008
Microsolvation Effect on the Twist of β-sheets
J Ireta
Journal of chemical theory and computation 7 (8), 2630-2637, 2011
162011
Plane waves basis sets in the description of diatomic anions and valence charge density
J Ireta, M Galván
The Journal of chemical physics 105 (18), 8231-8236, 1996
111996
Microsolvation effects on the stability of polyalanine in extended and polyproline II conformation
J Ireta
International Journal of Quantum Chemistry 112 (22), 3612-3617, 2012
102012
The role of the protons and the electrostatic potential in the reactivity of the (110) sulfated zirconia surface
J Ireta, F Aparicio, M Viniegra, M Galván
The Journal of Physical Chemistry B 107 (3), 811-818, 2003
92003
On the van der W aals interactions and the stability of polypeptide chains in helical conformations
J Nochebuena, A Ramirez, J Ireta
International Journal of Quantum Chemistry 115 (22), 1613-1620, 2015
82015
Theoretical investigations of oxygen-17 NMR chemical shifts to discriminate among helical forms
I De Gortari, M Galván, J Ireta, M Segall, CJ Pickard, M Payne
The Journal of Physical Chemistry A 111 (50), 13099-13105, 2007
82007
On cooperative effects and aggregation of GNNQQNY and NNQQNY peptides
J Nochebuena, J Ireta
The Journal of Chemical Physics 143 (13), 10B605_1, 2015
72015
Theoretical investigations on the layer-anion interaction in Mg–Al layered double hydroxides: Influence of the anion nature and layer composition
C Cuautli, J Ireta
The Journal of Chemical Physics 142 (9), 094704, 2015
62015
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Articles 1–20