Lipid bilayers are central to cellular organization and function, yet their atomistic modelling remains constrained by its high computational cost. While coarse-grained (CG) models can overcome this bottleneck, they are limited in accuracy due to the use of simplified functional forms based on molecular mechanics. Usin...
Aldo S. Pasos-Trejo, Daniel P. Ramírez-Echemendía, Daniel Conde-Torres et al.· 0 citations
Show that peptide exchange proceeds through an MHC-I intermediate characterized by unfolding of the α1-helix and anchoring of the peptide N-terminus at the tapasin-stabilized α2 helix, suggesting that the dynamic features introduced by polymorphic variation may have contributed to shaping the pool of antigens presented...
Alexandra Mitlehner, Aldo S. Pasos-Trejo, M. Becker et al.· Nature Communications· 0 citations
The outcomes of discussions to establish a healthy, sustainable and impactful atomistic ML ecosystem are summarized, suggesting some long-term goals, and some concrete actions, to establish a healthy, sustainable and impactful atomistic ML ecosystem.
The theoretical, computational and cultural challenges that need to be overcome to gain an understanding of the biological mesoscale are described and potential solutions are offered.
Sarah Harris, Gianluca Lattanzi, Angelo Rosa et al.· Biophysical Journal· 0 citations
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