Wenping Lyu

Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective

P. Carloni, Riccardo Capelli, A. Rizzi, 2022, Frontiers in Molecular Biosciences.

On the accuracy of molecular simulation-based predictions of koff values: a Metadynamics study

Jógvan Magnus Haugaard Olsen, M. Parrinello, S. Meloni, 2020, bioRxiv.

Proton Dynamics in Protein Mass Spectrometry.

M. Orozco, P. Carloni, R. Grandori, 2017, The journal of physical chemistry letters.