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Using machine-learning-driven approaches to boost hot-spot’s knowledge

By |2022-11-03T09:58:05+01:00February 18, 2022|Publications|

This review aims to present the current knowledge on PPIs, providing a detailed understanding of the microspecifications of the residues involved in those interactions and the characteristics of those defined as HS through a thorough assessment of related field-specific methodologies.

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A Community Roadmap for Scientific Workflows Research and Development

By |2022-11-03T09:58:05+01:00December 28, 2021|Publications|

The landscape of workflow systems for scientific applications is notoriously convoluted with hundreds of seemingly equivalent workflow systems, many isolated research claims, and a steep learning curve. To address some of these challenges and lay the groundwork for transforming workflows research and development, the WorkflowsRI and ExaWorks projects partnered to bring the international workflows community together.

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Webinar: X3DNA-DSSR, a resource for structural bioinformatics of nucleic acids (2021-12-09)

By |2023-06-19T12:15:49+01:00November 16, 2021|Webinars|

Dr Xiang-Jun Lu, at Columbia University, will give an overview of the main features of Dissecting the Spatial Structure of RNA (DSSR).

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Webinar: Computationally designing therapeutic antibodies – combining immune repertoire data and structural information (2021-11-09)

By |2023-06-19T12:16:02+01:00October 25, 2021|Webinars|

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.

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Markov state models of proton- and pore-dependent activation in a pentameric ligand-gated ion channel

By |2022-11-03T09:58:05+01:00October 15, 2021|Publications|

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.

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