Molecular simulations can give an alternative explanation for the reduced catalytic rate of different Cyclophilin A mutants that is experimentally testable.
P. Wapeesittipan, A.S.J.S. Mey, M. Walkinshaw, J. Michel
Accounting for differently charged ligands can be difficult in simulations, a framework for charging corrections was tested as part of a blinded challenge.
A.S.J.S. Mey, J. Juárez-Jiménez, J. Michel
Alchemical free energy calculation for HSP90-α using SOMD give competitive results in a blinded prediction challenge.
A.S.J.S. Mey, J. Juárez-Jiménez, A. Hennessy, J. Michel
Amyloid fibril formation from a docked to a locked state occurs along a set of pathways containing highly metastable trapping states. pH will influence the population of the different metastable trapping states.
M. Schor, A.S.J.S. Mey, F. Noé, C.E. MacPhee
Protein dynamics is highly dependent on the choice of molecular forcefield. The speed of different forcefields is assessed.
F. Vitalini, A.S.J.S. Mey, F. Noé and B.G. Keller
Most read article of in JCP in 2015
A Bayesian estimator for enhanced molecular simulation to estimate both thermodynamic properties and dynamic properties.
A.S.J.S. Mey, H. Wu, and F. Noé