Publications associées à Prédiction de la structure des protéines

Robustness of Local Predictions in Atomistic Machine Learning Models

Michele Ceriotti, Federico Grasselli, Sanggyu Chong, Chiheb Ben Mahmoud

Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is convenient from a computational perspective, enabling large-scale ML-driven si ...

Washington2023

Systems and methods for de novo design of protein interactions with learned surface fingerprints

Michael Bronstein, Pablo Gainza Cirauqui, Zander Harteveld, Andreas Scheck, Anthony Marchand, Sarah Wehrle, Freyr Sverrisson, Alexandra Krina Van Hall-Beauvais

The present application relates to a computer-implemented systems and methods for protein interaction design using surface fingerprints. The method comprises predicting at least one target interface site with high binding propensity, wherein, optionally, t ...

2023

Prediction of post-stroke motor recovery benefits from measures of sub-acute widespread network damages

Dimitri Nestor Alice Van De Ville, Maria Giulia Preti, Elvira Pirondini, Cyprien Alban Félicien Rivier

Rivier et al. report that global measures of brain connectivity estimated by introducing virtual lesions in healthy structural connectomes significantly increase the accuracy of motor recovery prediction in stroke patients when added to focal and clinical ...

OXFORD UNIV PRESS2023

A molecular device for the redox quality control of GroEL/ES substrates

Camille Véronique Bernadette Goemans

Hsp60 chaperonins and their Hsp10 cofactors assist protein folding in all living cells, constituting the paradigmatic example of molecular chaperones. Despite extensive investigations of their structure and mechanism, crucial questions regarding how these ...

2023

Towards a fully physical representation of snow on Arctic sea ice using a 3D snow-atmosphere model

Michael Lehning, Adrien Michel, Mahdi Jafari, Océane Hames, Nander Wever, Marc Schneebeli Zeugin, David Nicholas Wagner

In high elevation Alpine areas, characterised by high snow accumulation and radiation-driven melt processes, the formation of peculiar ablation features called sun cups can be observed. Sun cups likely influence the energy and mass balance of the wet snowp ...

2023

New protein–protein interactions designed by a computer

Pablo Gainza Cirauqui, Anthony Marchand

Creating protein interactions through computational design is a key challenge in the fields of both basic and translational biology. An approach that uses the machine-learned fingerprints of protein-surface features was used to produce synthetic proteins t ...

2023

Discriminating physiological from non‐physiological interfaces in structures of protein complexes: A community‐wide study

Bruno Emanuel Ferreira De Sousa Correia, Anthony Marchand, Emmanuel Doram Levy, Xiao Wang

Reliably scoring and ranking candidate models of protein complexes and assigning their oligomeric state from the structure of the crystal lattice represent outstanding challenges. A community-wide effort was launched to tackle these challenges. The latest ...

2023

Quantifying single-cell diacylglycerol signaling kinetics after uncaging

Milena Maria Schuhmacher, Pavel Barahtjan

Studying the role of molecularly distinct lipid species in cell signaling remains challenging due to a scarcity of methods for performing quantitative lipid biochemistry in living cells. We have recently used lipid uncaging to quantify lipid -pro-tein affi ...

Cambridge2023

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Prédiction de la structure des protéines

Robustness of Local Predictions in Atomistic Machine Learning Models

Systems and methods for de novo design of protein interactions with learned surface fingerprints

Prediction of post-stroke motor recovery benefits from measures of sub-acute widespread network damages

Design of an artificial phage-display library based on a new scaffold improved for average stability of the randomized proteins

Informing Neural Networks with Simplified Physics for Better Flow Prediction

A molecular device for the redox quality control of GroEL/ES substrates

Towards a fully physical representation of snow on Arctic sea ice using a 3D snow-atmosphere model

New protein–protein interactions designed by a computer

Discriminating physiological from non‐physiological interfaces in structures of protein complexes: A community‐wide study

Quantifying single-cell diacylglycerol signaling kinetics after uncaging

Graph Chatbot

Chattez avec Graph Search

Design of an artificial phage-display library based on a new scaffold improved for average stability of the randomized proteins

Robustness of Local Predictions in Atomistic Machine Learning Models

Prediction of post-stroke motor recovery benefits from measures of sub-acute widespread network damages

Systems and methods for de novo design of protein interactions with learned surface fingerprints

Informing Neural Networks with Simplified Physics for Better Flow Prediction

A molecular device for the redox quality control of GroEL/ES substrates

New protein–protein interactions designed by a computer

Discriminating physiological from non‐physiological interfaces in structures of protein complexes: A community‐wide study

Towards a fully physical representation of snow on Arctic sea ice using a 3D snow-atmosphere model

Quantifying single-cell diacylglycerol signaling kinetics after uncaging