Denis Bucher

The protonation state of the Glu-71/Asp-80 residues in the KcsA potassium channel: a first-principles QM/MM molecular dynamics study.

Ursula Rothlisberger, Leonardo Guidoni, U. Rothlisberger, 2007, Biophysical journal.

Reaction Mechanism of HIV-1 Protease by Hybrid Car-Parrinello/Classical MD Simulations

Ursula Rothlisberger, Paolo Carloni, S. Piana, 2004 .

Coordination numbers of K(+) and Na(+) Ions inside the selectivity filter of the KcsA potassium channel: insights from first principles molecular dynamics.

Ursula Rothlisberger, Paolo Carloni, Leonardo Guidoni, 2010, Biophysical journal.

Polarization effects and charge transfer in the KcsA potassium channel.

Ursula Rothlisberger, Matteo Dal Peraro, Paolo Carloni, 2006, Biophysical chemistry.

On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations

Levi C. T. Pierce, J. Andrew McCammon, Phineus R. L. Markwick, 2011, Journal of chemical theory and computation.