Giovanni Bussi
bussigio.bsky.social
Full professor at SISSA, msb.sissa.it group | Group leader @bussilab.org | Founder and developer @plumed.org
👤 Joined on 14 November 2024
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- 14 Kas 2024, 16:41
🎉 Bluesky'e katıldı - İlk kullanıcı adı:
@bussigio.bsky.social
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After a record number of applications to the most recent Call for proposals, we have given a boost of over €210 million to the Marie Skłodowska-Curie Actions. Now more than 700 additional researchers will be able to build their career in Europe.
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We provide @plumed.org plugins implementing the method, compatible with any MD engine supporting multiple communicating replicas (e.g., #GROMACS, #AMBER, etc). No coordinate replica exchange required.
Show PostCombining simulations with #cryoEM, we validate individual Mg²⁺ binding motifs and identify sampling as a key ingredient for quantitative agreement with experiment. The remaining discrepancies highlight opportunities for further improvements in #RNA ion modelling.
Show PostMg²⁺ binds RNA on timescales far beyond conventional MD. We use a carefully crafter replica exchange scheme to accelerate inner-shell binding by orders of magnitude, making it possible to sample complex binding motifs while preserving equilibrium statistics.
Show PostNew #preprint alert! Fast sampling of #RNA–Mg²⁺ binding. @ollyfutur.bsky.social, Elisa Posani and @bussigio.bsky.social present an enhanced-sampling method, extending our top-performing #CASP16 approach, and validate it with #cryoEM. arxiv.org/abs/2607.07186 Summary in thread👇
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