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The Journal of Physical Chemistry Letters|April 2, 2019
Importance of the Force Field Choice in Capturing Functionally Relevant Dynamics in the von Willebrand FactorAntonija Kuzmanic, Ruth B Pritchard, D Flemming Hansen, et al.Journal of the American Chemical Society|July 1, 2008
Conformational changes and gating at the selectivity filter of potassium channelsCarmen Domene, Michael L Klein, Davide Branduardi, et al.Journal of the American Chemical Society|August 5, 2004
A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ionBernd Ensing, Alessandro Laio, Francesco L Gervasio, et al.Journal of Chemical Theory and Computation|March 4, 2026
Exploring the Structural Basis of Cryptic Pocket Formation Driven by Extensive Protein Conformational Changes in Drug TargetsMartijn P Bemelmans, Alberto Borsatto, Simone Marsili, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|June 4, 2009
Bifunctional catalysis by natural cinchona alkaloids: a mechanism explainedClotilde S Cucinotta, Monica Kosa, Paolo Melchiorre, et al.Journal of the American Chemical Society|February 24, 2006
Metadynamics simulation of prion protein: beta-structure stability and the early stages of misfoldingAlessandro Barducci, Riccardo Chelli, Piero Procacci, et al.Journal of the American Chemical Society|January 28, 2012
The different flexibility of c-Src and c-Abl kinases regulates the accessibility of a druggable inactive conformationSilvia Lovera, Ludovico Sutto, Ralitza Boubeva, et al.Accounts of Chemical Research|March 6, 2020
Investigating Cryptic Binding Sites by Molecular Dynamics SimulationsAntonija Kuzmanic, Gregory R Bowman, Jordi Juarez-Jimenez, et al.Journal of Chemical Information and Modeling|May 25, 2019
Understanding Ligand Binding Selectivity in a Prototypical GPCR FamilyGiulio Mattedi, Francesca Deflorian, Jonathan S Mason, et al.Elife|April 27, 2017
Changes in the free-energy landscape of p38α MAP kinase through its canonical activation and binding events as studied by enhanced molecular dynamics simulationsAntonija Kuzmanic, Ludovico Sutto, Giorgio Saladino, et al.Pageof 4