New reference paper for the Colvars library is out! Collective variables at your fingertips in software from Gromacs to VMD.
https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.4c05604Our tutorial for predicting molecular binding affinities without the agonizing pain is out!
https://doi.org/10.33011/livecoms.5.1.2067
Computing Absolute Binding Affinities by Streamlined Alchemical Free Energy Perturbation (SAFEP) [Article v1.0]
| Living Journal of Computational Molecular Science
Now hiring a graduate student on a 3-year fellowship, co-supervised by Guillaume Stirnemann, to study membrane proteins under high pressure in collaboration with a world-class NMR team!
Our review of the confusing world of enhanced sampling methods for MD simulations is out!
With Tony Lelièvre, Michael Shirts, Omar Valsson,
@luciedelemotte https://livecomsjournal.org/index.php/livecoms/article/view/v4i1e1583
Enhanced Sampling Methods for Molecular Dynamics Simulations [Article v1.0]
| Living Journal of Computational Molecular Science
