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Molecular Modeling of Bacterial Nanomachineries

Related publications (31)

Mechanisms and functions of protein S-acylation

Françoise Gisou van der Goot Grunberg, Laurence Gouzi Abrami, Francisco De Magalhães Sarmento R De Mesquita

Over the past two decades, protein S-acylation (often referred to as S-palmitoylation) has emerged as an important regulator of vital signalling pathways. S-Acylation is a reversible post-translational modification that involves the attachment of a fatty a ...

Nature Portfolio2024

Advancements in Nanomechanical Characterization and Biomolecular Imaging with Atomic force Microscopy

Veronika Cencen

Atomic force microscopy (AFM) is a widely used imaging tool for obtaining a variety of information for a range of samples. Although it was initially intended to serve as a method of observing very flat solid surfaces, its use expanded into several other fi ...

EPFL2024

Structural heterogeneity of the ion and lipid channel TMEM16F

Horst Vogel

Transmembrane protein 16 F (TMEM16F) is a Ca2+-activated homodimer which functions as an ion channel and a phospholipid scramblase. Despite the availability of several TMEM16F cryogenic electron microscopy (cryo-EM) structures, the mechanism of activation ...

Nature Portfolio2024

Large Libraries of Structurally Diverse Macrocycles Suitable for Membrane Permeation

Christian Heinis, Alessandro Angelini, Mischa Schüttel, Ganesh Kumar Mothukuri, Manuel Leonardo Merz, Zsolt Bognár, Xinjian Ji, Edward Jeffrey Will, Alexander Lund Nielsen, Anne Sofie Luise Zarda

Macrocycles offer an attractive format for drug development due to their good binding properties and potential to cross cell membranes. To efficiently identify macrocyclic ligands for new targets, methods for the synthesis and screening of large combinator ...

Wiley-VCH Verlag GmbH2024

Rescue of secretion of rare-disease-associated misfolded mutant glycoproteins in UGGT1 knock-out mammalian cells

Maurizio Molinari

Endoplasmic reticulum (ER) retention of misfolded glycoproteins is mediated by the ER-localized eukaryotic glycoprotein secretion checkpoint, UDP-glucose glycoprotein glucosyl-transferase (UGGT). The enzyme recognizes a misfolded glycoprotein and flags it ...

Wiley2024

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

BENIGN LANDSCAPES OF LOW-DIMENSIONAL RELAXATIONS FOR ORTHOGONAL SYNCHRONIZATION ON GENERAL GRAPHS

Nicolas Boumal

Orthogonal group synchronization is the problem of estimating n elements Z(1),& mldr;,Z(n) from the rxr orthogonal group given some relative measurements R-ij approximate to Z(i)Z(j)(-1). The least-squares formulation is nonconvex. To avoid its local minim ...

Siam Publications2024

Optimization Algorithms for Decentralized, Distributed and Collaborative Machine Learning

Anastasiia Koloskova

Distributed learning is the key for enabling training of modern large-scale machine learning models, through parallelising the learning process. Collaborative learning is essential for learning from privacy-sensitive data that is distributed across various ...

EPFL2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Perturbed Utility Stochastic Traffic Assignment

Rui Yao

This paper develops a fast algorithm for computing the equilibrium assignment with the perturbed utility route choice (PURC) model. Without compromise, this allows the significant advantages of the PURC model to be used in large-scale applications. We form ...

Informs2024

Prolamins' 3D structure: A new insight into protein modeling using the language of numbers and shapes

Niloufar Sharif

This study combined protein modeling methods to generate the prolamins' fractions as precise as possible. Hence, gliadins, zeins, kafirins, hordeins, secalins, avenins and oryzins were generated based on their characteristics and disulfide mapping. Finding ...

Elsevier Sci Ltd2024