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Entries: 1-10  
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A density functional theory based estimation of the anharmonic contributions to the free energy of a polypeptide helix
Authors: Ismer, L.; Ireta, J.; Neugebauer, J.
Date of Publication (YYYY-MM-DD): 2011-08-28
Title of Journal: Journal of Chemical Physics
Volume: 135
Issue / Number: 8
Start Page: 084122-1
End Page: 084122-7
Document Type: Article
ID: 626158.0
First principles study of vibrational and thermodynamic properties of the secondary structure of proteins
Authors: Ismer, L.; Ireta, J.; Neugebauer, J.
(Start) Date of Conference/Meeting
(YYYY-MM-DD):
 2008-08-25
Name of Conference/Meeting: Computational Materials Science Workshop
Place of Conference/Meeting: Ebernburg Castle, Germany
Document Type: Talk at Event
ID: 378138.0
First principles free energy analysis of helix stability: The origin of the low entropy in pi-helices
Authors: Ismer, L.; Ireta, J.; Neugebauer, J.
Date of Publication (YYYY-MM-DD): 2008-03-08
Title of Journal: Journal of Physical Chemistry B
Volume: 112
Start Page: 4109
End Page: 4112
Document Type: Article
ID: 327433.1
Theoretical investigations of oxygen-17 NMR chemical shifts to discriminate among helical forms
Authors: De Gortari, I.; Galvan, M.; Ireta, J.; Segall, M.; Pickard, C. J.; Payne, M.
Date of Publication (YYYY-MM-DD): 2007-12-20
Title of Journal: Journal of Physical Chemistry A
Volume: 111
Issue / Number: 50
Start Page: 13099
End Page: 13105
Document Type: Article
ID: 332928.0
Why are pi-helices so seldomly observed in proteins
Authors: Ismer, L.; Ireta, J.; Neugebauer, J.
(Start) Date of Conference/Meeting
(YYYY-MM-DD):
 2007-03-26
Name of Conference/Meeting: Spring meeting of the German Physical Society (DPG)
Place of Conference/Meeting: Regensburg, Germany
Document Type: Talk at Event
ID: 327434.0
Vibrational modes and thermodynamic properties of the secondary structure of proteins
Authors: Ismer, L.; Ireta, J.; Neugebauer, J.
(Start) Date of Conference/Meeting
(YYYY-MM-DD):
 2006-10-23
Name of Conference/Meeting: 1. Harzer Ab initio Workshop
Place of Conference/Meeting: Clausthal
Document Type: Talk at Event
ID: 289577.0
On the balance of enthaplic and entropic contributions to the stability of the helix
Authors: Ismer, L.; Ireta, J.; Neugebauer, J.
(Start) Date of Conference/Meeting
(YYYY-MM-DD):
 2006-03-26
Name of Conference/Meeting: Spring Meeting of the Division Condensed Matter
Place of Conference/Meeting: Dresden, Germany
Document Type: Talk at Event
ID: 289576.0
Employing DFT and periodic boundary conditions to study the thermodynamic stability of the secondary structure of proteins
Authors: Ismer, L.; Ireta, J.; Neugebauer, J.
(Start) Date of Event
(YYYY-MM-DD):
 2006-02-19
Name of Conference/Meeting: ADIS 2006
Document Type: Poster
ID: 289575.0
Thermodynamic stability of the secondary structure of proteins: A DFT-GGA based vibrational analysis
Authors: Ismer, L.; Ireta, J.; Neugebauer, J.
(Start) Date of Event
(YYYY-MM-DD):
 2005-09-25
Name of Conference/Meeting: IPAM-Workshop: Multiscale Modeling in Soft Matter and Bio-Physics
Document Type: Poster
ID: 289322.0
Thermodynamic stability of the secondary structure of proteins: A DFT-GGA based vibrational analysis
Authors: Ismer, L.; Ireta, J.; Neugebauer, J.
(Start) Date of Event
(YYYY-MM-DD):
 2005-09-17
Name of Conference/Meeting: Psi-k 2005 Conference
Document Type: Poster
ID: 289321.0
Entries: 1-10  
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