SILVR is a method for conditioning a pre-trained equivariant diffusion model to generate new molecules from X-ray fragements.
Nicholas T. Runcie, Antonia S.J.S. Mey
The paper was selected as an Editor’s Choice article
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
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