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The conformational flexibility of the carboxy terminal residues 105−114 Is a key modulator of the catalytic activity and stability of macrophage migration inhibitory factor.
Authors: El-Turk, F.; Cascella, M.; Ouertatami-Sakonhi, H.; Lakshmi, R. N.; Leng, L.; Bucala, R.; Zweckstetter, M.; Rothlisberger, U.; Lashuel, H. A.
Date of Publication (YYYY-MM-DD): 2008-10-07
Title of Journal: Biochemistry
Volume: 47
Issue / Number: 40
Start Page: 10740
End Page: 10756
Document Type: Article
ID: 411661.0


NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations
Authors: Komin, S.; Gossens, C.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, Daniel
Date of Publication (YYYY-MM-DD): 2007
Title of Journal: Journal of Physical Chemistry B
Volume: 111
Issue / Number: 19
Start Page: 5225
End Page: 5232
Document Type: Article
ID: 316559.0


Variational optimization of effective atom centered potentials for molecular properties
Authors: von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, Daniel
Date of Publication (YYYY-MM-DD): 2005
Title of Journal: Journal of Chemical Physics
Volume: 122
Issue / Number: 1
Sequence Number of Article: 014113
Document Type: Article
ID: 210645.0


Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory
Authors: von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, Daniel
Date of Publication (YYYY-MM-DD): 2005
Title of Journal: Physical Review B
Volume: 71
Issue / Number: 19
Sequence Number of Article: 195119
Document Type: Article
ID: 237014.0


Nuclear magnetic resonance chemical shifts from hybrid DFT QM/MM calculations
Authors: Sebastiani, Daniel; Rothlisberger, U.
Date of Publication (YYYY-MM-DD): 2004
Title of Journal: Journal of Physical Chemistry B
Volume: 108
Issue / Number: 9
Start Page: 2807
End Page: 2815
Document Type: Article
ID: 118650.0


Optimization of effective atom centered potentials for London dispersion forces in density functional theory
Authors: von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, Daniel
Date of Publication (YYYY-MM-DD): 2004
Title of Journal: Physical Review Letters
Volume: 93
Issue / Number: 15
Sequence Number of Article: 153004
Document Type: Article
ID: 204578.0


Advances in Density Functional Based Modelling Techniques: Recent Extensions of the Car-Parrinello Approach
Authors: Sebastiani, Daniel; Rothlisberger, U.
Title of Book: Quantum Medicinal Chemistry
Start Page: 5
End Page: 39
Place of Publication: Weinheim
Publisher: Wiley-VCH
Date of Publication (YYYY-MM-DD): 2003
Document Type: InBook
ID: 50192.0