Justin Lemkul will present the functional form and parametrization strategy of the CHARMM force field, along with key features that can be exploited for simulations of complex systems.
Charlotte Deane, head of the Oxford Protein Informatics Group, will give describe sequence and structural databases and tools developed by her group and the therapeutics research and development these enable.
Here, we used enhanced sampling to simulate the pH-gated channel GLIC, and construct Markov state models (MSMs) of gating. Consistent with new functional recordings, we report in oocytes, our analysis revealed differential effects of protonation and mutation on free-energy wells.
We present here MetaScore, a new machine-learning based approach to improve the scoring of docked conformations. MetaScore utilizes a random forest (RF) classifier trained to distinguish near-native from non-native conformations using a rich set of features extracted from the respective protein-protein interfaces. These include physico-chemical properties, energy terms, interaction propensity-based features, geometric properties, interface topology features, evolutionary conservation and also scores produced by traditional scoring functions (SFs).
Proteins play crucial roles in every cellular process by interacting [...]
BioExcel's Adam Hospital talks about using 3dRS to interactively visualize and share structures and trajectories
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BioExcel is funded by the European Union Horizon 2020 program under grant agreements 823830, 675728 and by the EuroHPC Joint Undertaking and Sweden, Netherlands, Germany, Spain, Finland and Norway under grant agreement 101093290