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The Journal of Physical Chemistry. B|February 24, 2006
Duocarmycins binding to DNA investigated by molecular simulationKatrin Spiegel, Ursula Rothlisberger, Paolo Carloni
Accounts of Chemical Research|June 19, 2002
The role and perspective of ab initio molecular dynamics in the study of biological systemsPaolo Carloni, Ursula Rothlisberger, Michele Parrinello
Protein Science : a Publication of the Protein Society|September 19, 2002
Drug resistance in HIV-1 protease: Flexibility-assisted mechanism of compensatory mutationsStefano Piana, Paolo Carloni, Ursula Rothlisberger
Journal of Computational Chemistry|August 21, 2007
Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedureKatrin Spiegel, Alessandra Magistrato, Patrick Maurer, et al.
Biophysical Journal|May 21, 2010
Coordination numbers of K(+) and Na(+) Ions inside the selectivity filter of the KcsA potassium channel: insights from first principles molecular dynamicsDenis Bucher, Leonardo Guidoni, Paolo Carloni, et al.
Journal of the American Chemical Society|March 18, 2005
Evolutionarily conserved functional mechanics across pepsin-like and retroviral aspartic proteasesMichele Cascella, Cristian Micheletti, Ursula Rothlisberger, et al.
Proceedings of the National Academy of Sciences of the United States of America|December 21, 2006
Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosaMichele Cascella, Alessandra Magistrato, Ivano Tavernelli, et al.
The Journal of Physical Chemistry. B|February 24, 2006
Binding of novel azole-bridged dinuclear platinum(II) anticancer drugs to DNA: insights from hybrid QM/MM molecular dynamics simulationsAlessandra Magistrato, Paolo Ruggerone, Katrin Spiegel, et al.
Journal of the American Chemical Society|September 30, 2004
Water-assisted reaction mechanism of monozinc beta-lactamasesMatteo Dal Peraro, Leticia I Llarrull, Ursula Rothlisberger, et al.
The Journal of Physical Chemistry. B|October 12, 2007
Azole-bridged diplatinum anticancer compounds. Modulating DNA flexibility to escape repair mechanism and avoid cross resistanceKatrin Spiegel, Alessandra Magistrato, Paolo Carloni, et al.
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