Our collaborative paper with the Spiegel group is now published.

Nathan Avery's paper on microsecond-long MD simulations of blood coagulation factor VIII associating with a model lipid nanodisc is now published in J. Phys. Chem. B. These simulations were performed on the ANTON2 machined made available by DE Shaw Research Group and represent some of the largest simulations performed on factor VIII. Structural insights gained from this work expand our knowledge of the mechanism of factor VIII membrane association and how activated factor VIII associates with platelet surfaces at the site of vascular damage. https://doi.org/10.1021/acs.jpcb.4c06575

Our paper on variational flooding is now published!

David Cummins and Carter Longstreth contributed to a paper entitle, "Analysis of transition rates from variational flooding using analytical theory" is now published in the Journal of Chemical Physics! We combine variationally enhanced sampling with Kramers' time-dependent rate theory to extract rare event kinetics from MD simulations.

https://doi.org/10.1063/5.0238289

Kayla's Paper is now published!

Kayla's paper entitle, "Exploring Product Release from Yeast Cytosine Deaminase with Metadynamics" is now published in the Journal of Physical Chemistry B!

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.3c07972