Publications related to Folding funnel

Synergetic Support of Cartilage Homeostasis via Coupled Thermal-Hydrostatic Pressure Stimuli

Cartilage homeostasis, crucial for musculoskeletal function, is orchestrated by interconnected biophysical cues. In healthy cartilage, repetitive compressive loading not only elicits a range of mechanical stimuli but also induces a gradual transient temper ...

EPFL2024

De novo protein design by inversion of the AlphaFold structure prediction network

Bruno Emanuel Ferreira De Sousa Correia, Hamed Khakzad, Casper Alexander Goverde, Stéphane Rosset, Benedict Dieter Gregor Wolf

De novo protein design enhances our understanding of the principles that govern protein folding and interactions, and has the potential to revolutionize biotechnology through the engineering of novel protein functionalities. Despite recent progress in comp ...

2023

Molten globule-like transition state of protein barnase measured with calorimetric force spectroscopy

Sebastian James Davis

Understanding how proteins fold into their native structure is a fundamental problem in biophysics, crucial for protein design. It has been hypothesized that the formation of a molten globule intermediate precedes folding to the native conformation of glob ...

National Academy of Sciences2022

On the use of direct-coupling analysis with a reduced alphabet of amino acids combined with super-secondary structure motifs for protein fold prediction

Jaume Bonet Martinez

Direct-coupling analysis (DCA) for studying the coevolution of residues in proteins has been widely used to predict the three-dimensional structure of a protein from its sequence. We present RADI/raDIMod, a variation of the original DCA algorithm that grou ...

OXFORD UNIV PRESS2021

Exploring the Molecular Conformation Space by Soft Molecule- Surface Collision

Klaus Kern, Stephan Rauschenbach, Sabine Abb

Biomolecules function by adopting multiple conformations. Such dynamics are governed by the conformation landscape whose study requires characterization of the ground and excited conformation states. Here, the conformational landscape of a molecule is samp ...

AMER CHEMICAL SOC2020

Will Cryo-Electron Microscopy Shift the Current Paradigm in Protein Structure Prediction?

Matteo Dal Peraro, Luciano Andres Abriata

Protein dynamics is undoubtedly a pervasive ingredient in all biological functions. However, structural biology has been strongly driven by a static-centered view of protein architecture. We argue that the recent advances of cryo-electron microscopy (EM) h ...

AMER CHEMICAL SOC2020

Thermodynamic bounds on the ultra- and infra-affinity of Hsp70 for its substrates

Paolo De Los Rios, Basile Nguyen

The 70 kDa Heat Shock Proteins Hsp70 have several essential functions in living systems, such as protecting proteins against protein aggregation, assisting protein folding, remodeling protein complexes and driving the translocation into organelles. These f ...

2017

Flexible Active Skin: Large Reconfigurable Arrays of Individually Addressed Shape Memory Polymer Actuators

Herbert Shea, Samuel Rosset, Nadine Besse, Juan José Zarate

A high-resolution flexible active skin with a matrix of 32x24 individually addressable tactile pixels on a 4 mm pitch is reported, based on shape memory polymer (SMP) actuators. The intrinsic multistable nature of SMPs, and their more than hundred-fold var ...

Wiley2017

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

Conformations of prolyl-peptide bonds in the bradykinin 1-5 fragment in solution and in the gas phase

Thomas Rizzo, Antoine Louis Claude Masson, Michael Zachary Kamrath, Liudmila Voronina, Carsten Baldauf

The dynamic nature of intrinsically disordered peptides makes them a challenge to characterize by solution-phase techniques. In order to gain insight into the relation between the disordered state and the environment, we explore the conformational space of ...

Amer Chemical Soc2016

Accuracy of Current All-Atom Force-Fields in Modeling Protein Disordered States

Alessandro Barducci

Molecular Dynamics (MD) plays a fundamental role in characterizing protein disordered states that are emerging as crucial actors in many biological processes. Here we assess the accuracy of three current force-fields in modeling disordered peptides by comb ...

Amer Chemical Soc2015

Mapping the Native Conformational Ensemble of Proteins from a Combination of Simulations and Experiments: New Insight into the src-SH3 Domain

Fabio Pietrucci

The biological function of a protein is strongly tied to the ensemble of three-dimensional conformations populated at physiological temperature, and dynamically transforming into each other. Experimental techniques such as nuclear magnetic resonance spectr ...

Amer Chemical Soc2013

Efficient use of accessibility in microRNA target prediction

Jiri Vanicek, Ray Marcel Marin Florez

Considering accessibility of the 3'UTR is believed to increase the precision of microRNA target predictions. We show that, contrary to common belief, ranking by the hybridization energy or by the sum of the opening and hybridization energies, used in curre ...

Oxford University Press2011

Temperature-Controlled Assembly of High Ordered/Disordered Dodecylamine Layers on HOPG: Consequences for DNA Patterning

Giovanni Dietler, Susana del Carmen Tobenas Borron, Dmitry Klinov

It is shown that temperature-control led ordered layers of dodecylamine,self-assembled on highly oriented pyrolytic graphite (HOPG), are an appropriate substrate for aligning individual DNA molecules. High resolution atomic force microscopy (AFM) permits v ...

2009

Solute energy based REMD : developments and applications to prion protein misfold predictions

Molecular dynamics (MD) simulations have increasingly contributed to the understanding of biomolecular processes, allowing for predictions of thermodynamic and structural properties. Unfortunately, the holy grail of protein structure prediction was soon fo ...

EPFL2008

Amyloid ß-derived switch-peptides as tool to study conformational changes relevant in degenerative diseases

Marie-Stéphanie Camus

The rapid growing number of patients diagnosed with a neurodegenerative disease and more particularly with Alzheimer's disease (AD) has stimulated intensive research in determining and understanding biological phenomena causing such devastating diseases an ...

EPFL2008

Switch peptides : a new tool for the study of ß sheet aggregation and the design of novel ß breakers

Incorrect folding of proteins, leading to aggregation and amyloid formation, is associated with a group of degenerative diseases including Alzheimer's disease and late onset diabetes. Amyloid forming proteins are believed to be mainly α-helical in their na ...

EPFL2006

Folding pathways for initiator and effector procaspases from computer simulations

Ursula Röthlisberger

The folding pathways of procaspases 3, 7, and 8 were studied using a Go-like Hamiltonian and mol. dynamics simulations coupled with a parallel tempering scheme. The folding pathways and the overall structures of procaspases 3 and 7 were similar, and were c ...

2005

Kinetics of collagen denaturation in tendon

Collagen is constituted of three polypeptides forming a triple helix maintained by numerous weak chemical interactions, such as hydrogen bonds. In connective tissue it further packs into very long cylinders of few nanometers of diameter, called fibrils. On ...

EPFL2000