Foldit

Protein target highlights in CASP15: Analysis of models by structure providers

Bruno Lemaitre, Luciano Andres Abriata, Samuel Rommelaere

We present an in-depth analysis of selected CASP15 targets, focusing on their biological and functional significance. The authors of the structures identify and discuss key protein features and evaluate how effectively these aspects were captured in the su ...

WILEY2023

Modeling Immunity with Rosetta: Methods for Antibody and Antigen Design

Bruno Emanuel Ferreira De Sousa Correia, Jaume Bonet Martinez

Structure-based antibody and antigen design has advanced greatly in recent years, due not only to the increasing availability of experimentally determined structures but also to improved computational methods for both prediction and design. Constant improv ...

AMER CHEMICAL SOC2021

A plane linkage and its tessellation for deployable structure

Chen Yan, Huijuan Feng

Deployable structures are widely used in space applications such as solar arrays and antennas. Recently, inspired by origami, more deployable structures have been developed. This paper outlined a novel design scheme for deployable structures by taking a pl ...

PERGAMON-ELSEVIER SCIENCE LTD2019

Protein-protein structure prediction by scoring molecular dynamics trajectories of putative poses

Bruno Emanuel Ferreira De Sousa Correia, Stefano Zamuner

The prediction of protein-protein interactions and their structural configuration remains a largely unsolved problem. Most of the algorithms aimed at finding the native conformation of a protein complex starting from the structure of its monomers are based ...

Wiley-Blackwell2016

SAS-6 engineering reveals interdependence between cartwheel and microtubules in determining centriole architecture

Pierre Gönczy, Virginie Hamel, Paul Guichard

Centrioles are critical for the formation of centrosomes, cilia and flagella in eukaryotes. They are thought to assemble around a nine-fold symmetric cartwheel structure established by SAS-6 proteins. Here, we have engineered Chlamydomonas reinhardtii SAS- ...

Nature Publishing Group2016

Chaotropic Agents Boosting the Performance of Photo-ionic Cells

Hubert Girault, Pekka Eero Peljo, Heron Vrubel, Manuel Alejandro Méndez Agudelo, Astrid Johana Olaya Avendano, Jelissa Risse

Photo-ionic cells are a simple and scalable concept for direct solar energy storage, where the redox fuels produced by the photoreaction are separated in different phases to prevent recombination. The presence of chaotropic agents such as urea, that break ...

Amer Chemical Soc2015

Enhanced Sampling Molecular Dynamics Identifies PrPSc Structures Harboring a C-Terminal beta-Core

Ursula Röthlisberger, Ivano Tavernelli, Maria Carola Colombo

We perform a replica exchange molecular dynamics simulation corresponding to a 2.8 mu s total time for the extensive enhanced sampling of the conformational space of the C-terminal part (residues 124-226) of the mouse prion protein (PrP); 1.3% of the confo ...

Amer Chemical Soc2012

Importance of weak interactions in liquid water

Ursula Röthlisberger, Ivano Tavernelli, I-Chun Lin

We present ab initio molecular dynamics studies on liquid water using density functional theory in conjunction with either dispersion-corrected atom-centered potentials or empirical van der Waals corrections. Our results show that improving the description ...

2009