El-Turk, F., M. Cascella, H. Ouertatami-Sakonhi, R. N. Lakshmi, L. Leng, R. Bucala, M. Zweckstetter, U. Rothlisberger and H. A. Lashuel: 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.. In: Biochemistry 47, 40, 10740-10756 (2008).
url: http://pubs.acs.org/doi/full/10.1021/bi800603x
Komin, S., C. Gossens, I. Tavernelli, U. Rothlisberger and D. Sebastiani: NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations. In: Journal of Physical Chemistry B 111, 19, 5225-5232 (2007).
localid: P-07-184
von Lilienfeld, O. A., I. Tavernelli, U. Rothlisberger and D. Sebastiani: Variational optimization of effective atom centered potentials for molecular properties. In: Journal of Chemical Physics 122, 1, Seq. No.: 014113 (2005).
localid: P-05-35
von Lilienfeld, O. A., I. Tavernelli, U. Rothlisberger and D. Sebastiani: Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory. In: Physical Review B 71, 19, Seq. No.: 195119 (2005).
localid: P-05-120
Sebastiani, D. and U. Rothlisberger: Nuclear magnetic resonance chemical shifts from hybrid DFT QM/MM calculations. In: Journal of Physical Chemistry B 108, 9, 2807-2815 (2004).
localid: P-04-76
von Lilienfeld, O. A., I. Tavernelli, U. Rothlisberger and D. Sebastiani: Optimization of effective atom centered potentials for London dispersion forces in density functional theory. In: Physical Review Letters 93, 15, Seq. No.: 153004 (2004).
localid: P-04-250
Sebastiani, D. and U. Rothlisberger: Advances in Density Functional Based Modelling Techniques: Recent Extensions of the Car-Parrinello Approach. In: Quantum Medicinal Chemistry. (Eds.) Carloni, Paolo; Alber, Frank. Methods and Principles in Medicinal Chemistry. Wiley-VCH, Weinheim (2003) 5-39.
localid: P-03-131
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