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Related publications (33)

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

Extent of N-terminus exposure of monomeric alpha-synuclein determines its aggregation propensity

Hilal Lashuel, Anass Chiki

As an intrinsically disordered protein, monomeric alpha-synuclein (aSyn) occupies a large conformational space. Certain conformations lead to aggregation prone and non-aggregation prone intermediates, but identifying these within the dynamic ensemble of mo ...

2020

Molecular Bases of the Membrane Association Mechanism Potentiating Antibiotic Resistance by New Delhi Metallo-beta-lactamase 1

Matteo Dal Peraro, Alessio Prunotto, Guillermo Bahr

Resistance to last-resort carbapenem antibiotics is an increasing threat to human health, as it critically limits therapeutic options. Metallo-beta-lactamases (MBLs) are the largest family of carbapenemases, enzymes that inactivate these drugs. Among MBLs, ...

AMER CHEMICAL SOC2020

AMBER and CHARMM Force Fields Inconsistently Portray the Microscopic Details of Phosphorylation

Veronika Juraskova

Phosphorylation of serine, threonine, and tyrosine is one of the most frequently occurring and crucial post-translational modifications of proteins often associated with important structural and functional changes. We investigated the direct effect of phos ...

AMER CHEMICAL SOC2019

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

Thomas Rizzo, Valeriu Scutelnic, Chiara Masellis, Liudmila Voronina

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

Combining Ion Mobility and Cryogenic Spectroscopy for Structural and Analytical Studies of Biomolecular Ions

Thomas Rizzo, Michael Zachary Kamrath

Ion mobility spectrometry (IMS) has become a valuable tool in biophysical and bioanalytical chemistry because of its ability to separate and characterize the structure of gas-phase biomolecular ions on the basis of their collisional cross section (CCS). It ...

2018

Extending the Scope of the Density Overlap Region Indicator

Laurent Alexis Clément Vannay

In this thesis, original applications of the Density Overlap Region Indicator (DORI), a density dependent bonding descriptor capable of simultaneously capturing covalent and noncovalent interactions, are discussed. The use of scalar fields, such as DORI, w ...

EPFL2018

HRD Motif as the Central Hub of the Signaling Network for Activation Loop Autophosphorylation in Abl Kinase

Andrea Cavalli, Oliver Hantschel, Grégory La Sala

A number of structural factors modulate the activity of Abelson (Abl) tyrosine kinase, whose deregulation is often related to oncogenic processes. First, only the open conformation of the Abl kinase domain's activation loop (A-loop) favors ATP binding to t ...

Amer Chemical Soc2016

Long-Range Bonding/Nonbonding Interactions: A Donor Acceptor Resonance Studied by Dynamic NMR

Long-range bonding interactions were evaluated using variable-temperature NMR spectroscopy and suitable 2'-CH2X-substituted phenylpyridines (X = Me, NMe2, OMe, F). It was found that the arylpyridyl rotational barriers were lower when electronegative atoms ...

Amer Chemical Soc2015

Microhydration Effects on the Encapsulation of Potassium Ion by Dibenzo-18-Crown-6

Thomas Rizzo, Yoshiya Inokuchi

We have measured electronic and conformer-specific vibrational spectra of hydrated dibenzo-18-crown-6 (DB18C6) complexes with potassium ion, K+center dot DB18C6 center dot(H2O)(n) (n = 1-5), in a cold, 22-pole ion trap. We also present for comparison spect ...

American Chemical Society2014

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