Publications related to Conformational ensembles

Structural Insights into Electrophiles and Electrophilic Metabolites Sensing and Signaling: The Missing Information

Native reactive electrophilic species (RES) are long-recognized regulators of pathophysiology; yet, knowledge surrounding how RES regulate context-specific biology remains limited. The latest technological advances in profiling and precision decoding of RE ...

WILEY-V C H VERLAG GMBH2023

Deep learning approaches for conformational flexibility and switching properties in protein design

Patrick Daniel Barth, Lucas Sebastian Powell-Rudden, Mahdi Hijazi

Following the hugely successful application of deep learning methods to protein structure prediction, an increasing number of design methods seek to leverage generative models to design proteins with improved functionality over native proteins or novel str ...

2022

New Methods for the Integrative Dynamic Modeling of Biomolecular Structures

Sylvain Träger

The true understanding of most cellular functions is only really achievable through the structural determination of their underlying macromolecular assemblies. However, their size, large number of individual components and metastable states make their eluc ...

EPFL2021

Low-energy electron holography imaging of conformational variability of single-antibody molecules from electrospray ion beam deposition

Klaus Kern, Stephan Rauschenbach, Sabine Abb, Sven Alexander Szilagyi, Hannah Julia Ochner

Imaging of proteins at the single-molecule level can reveal conformational variability, which is essential for the understanding of biomolecules. To this end, a biologically relevant state of the sample must be retained during both sample preparation and i ...

National Academy of Sciences2021

Assessment of transferable forcefields for protein simulations attests improved description of disordered states and secondary structure propensities, and hints at multi-protein systems as the next challenge for optimization

Matteo Dal Peraro, Luciano Andres Abriata

Continuous assessment of transferable forcefields for molecular simulations is essential to identify their weaknesses and direct improvement efforts. The latest efforts focused on better describing disordered proteins while retaining proper description of ...

2021

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

Broad-Band Ultraviolet CD Spectroscopy of Ultrafast Peptide Backbone Conformational Dynamics

Majed Chergui, Malte Oppermann, Benjamin Bauer

The far-UV spectral window widely used for the conformational analysis of biomolecules is not easily covered with broad-band lasers. This has made it difficult to use circular dichroism (CD) spectroscopy to directly follow fast structure changes. By combin ...

AMER CHEMICAL SOC2019

Can Mutational Analysis Be Used To Assist Structure Determination of Peptides?

Thomas Rizzo, Liudmila Voronina, Valeriu Scutelnic, Chiara Masellis

Mutational analysis is widely used to study the relationship between sequence and structure of proteins and peptides. It is often assumed that substituting a proline with another amino acid "locks" the peptide bond in the trans conformation, allowing only ...

2018

An Automatic, Data-Driven Definition of Atomic-Scale Structural Motifs

Piero Gasparotto

Structure-property relationships at the atomic scale are usually understood in terms of recurrent structural motifs formed by atoms and molecules, and how they transform and interact with each other. We introduce with this thesis a novel analysis approach, ...

EPFL2018

Semiaromatic Polyamides and Copolyamides Comprising Kinked Repeating Units

Julien Philippe Cretenoud

The replacement of metals with polymer-based materials is considered to be key to reducing weight, cost, and cycle times in different technological applications, including the automotive and aerospace industries. Semiaromatic polyamides are particularly at ...

EPFL2018

Nanoplasmonic mid-infrared biosensor for in vitro protein secondary structure detection

Giovanni Dietler, Hilal Lashuel, Hatice Altug, Dordaneh Etezadi, Francesco Simone Ruggeri, John Blaine Warner IV

Plasmonic nanoantennas offer new applications in mid-infrared (mid-IR) absorption spectroscopy with ultrasensitive detection of structural signatures of biomolecules, such as proteins, due to their strong resonant near-fields. The amide I fingerprint of a ...

Springer Nature2017

Exploring the relevance of gas-phase structures to biology: cold ion spectroscopy of the decapeptide neurokinin A

Oleg Boyarkine, Aleksandr Pereverzev

Linking the intrinsic tertiary structures of biomolecules to their native geometries is a central prerequisite for making gas-phase studies directly relevant to biology. The isolation of molecules in the gas phase eliminates hydrophilic interactions with s ...

Royal Society of Chemistry2017

Molecular dynamics simulations of the intrinsically disordered protein amelogenin

John Christopher Plummer, Matteo Gregorio Modesto Marascio, Alessandra Apicella, Vincenzo Colangelo

Amelogenin refers to a class of intrinsically disordered proteins that are the major constituents of enamel matrix derivative (EMD), an extract of porcine fetal teeth used in regenerative periodontal therapy. Modifications in molecular conformation induced ...

Taylor & Francis Inc2017

Molecular chaperones inject energy from ATP hydrolysis into the non-equilibrium stabilisation of native proteins

Paolo De Los Rios, Alessandro Barducci, Alberto Stefano Sassi, Pierre Goloubinoff, Bruno Claude Daniel Fauvet

Protein homeostasis, namely the ensemble of cellular mechanisms collectively controlling the activity, stability and conformational states of proteins, depends on energy-consuming processes. De novo protein synthesis requires ATP hydrolysis for peptide bon ...

2017

Conformational Structures of a Decapeptide Validated by First Principles Calculations and Cold Ion Spectroscopy

Thomas Rizzo, Natalia Nagornova, Oleg Boyarkine, Vladimir Kopysov, Robert Benny Gerber

Calculated structures of the two most stable conformers of a protonated decapeptide gramicidin S in the gas phase have been validated by comparing the vibrational spectra, calculat- ed from first- principles and measured in a wide spectral range using infr ...

Wiley-V C H Verlag Gmbh2015

Assessing the potential of atomistic molecular dynamics simulations to probe reversible protein-protein recognition and binding

Matteo Dal Peraro, Luciano Andres Abriata

Protein-protein recognition and binding are governed by diffusion, noncovalent forces and conformational flexibility, entangled in a way that only molecular dynamics simulations can dissect at high resolution. Here we exploited ubiquitin's noncovalent dime ...

Nature Publishing Group2015

Spectroscopic studies of kinetically trapped conformations in the gas phase: the case of triply protonated bradykinin

Thomas Rizzo, Liudmila Voronina

Understanding the relation between the gas-phase structure of biological molecules and their solution-phase structure is important when attempting to use gas-phase techniques to address biologically relevant questions. Directly after electrospray ionizatio ...

Royal Soc Chemistry2015

Real-Time Monitoring of Protein Conformational Changes Using a Nano-Mechanical Sensor

Giovanni Dietler, Paolo De Los Rios, Sandor Kasas, Giovanni Longo, Dusan Vobornik, Fabrizio Benedetti, Livan Bladimir Alonso Sarduy

Proteins can switch between different conformations in response to stimuli, such as pH or temperature variations, or to the binding of ligands. Such plasticity and its kinetics can have a crucial functional role, and their characterization has taken center ...

Public Library of Science2014

Active Conformation Control of Unfolded Proteins by Hyperthermal Collision with a Metal Surface

Klaus Kern, Stephan Rauschenbach, Gordon Rinke

The physical and chemical properties of macromolecules like proteins are strongly dependent on their conformation. The degrees of freedom of their chemical bonds generate a huge conformational space, of which, however, only a small fraction is accessible i ...

Amer Chemical Soc2014

mu ABC: a systematic microsecond molecular dynamics study of tetranucleotide sequence effects in B-DNA

John Maddocks, Daiva Petkeviciute, Marco Pasi, Jonathan Mitchell

We present the results of microsecond molecular dynamics simulations carried out by the ABC group of laboratories on a set of B-DNA oligomers containing the 136 distinct tetranucleotide base sequences. We demonstrate that the resulting trajectories have ex ...

Oxford Univ Press2014