ESS-ILL user meeting - topical session on atomic-scale simulations in neutron scattering

Session

Biology

20 Jan 2021, 13:15

Description

Chair person: Wojciech Potrzebowski

2. Unraveling water dynamics and restructuring upon α-synuclein fibril formation by neutron spectroscopy and molecular dynamics simulations

Dr Kevin Pounot (ILL)

20/01/2021, 13:15

Protein amyloid fiber formation is the pathological hallmark in various neurodegenerative diseases such as Parkinson’s or Alzheimer’s. The physico-chemical origin of protein fibrillation, as well as the role that hydration-water might play remain elusive. We combined neutron spectroscopy and molecular dynamics simulations on hydrated powders of α-synuclein and tau to investigate both...

3. Short-time diffusive dynamics of proteins in a naturally crowded environment

Hender Lopez-Silva (TU Dublin)

20/01/2021, 13:40

We investigate the effect of crowding on the short-time tracer diffusion of model proteins on the nanometer length and (sub-)nanosecond timescales both experimentally and with the aid of computer simulations [1]. Experimentally, we dissolve polyclonal immunoglobulin (Ig) antibody proteins of natural isotopic abundance as tracers in perdeuterated Escherichia coli cell lysate as crowder to mimic...

27. Sucrose and trehalose as agents for stabilization of proteins: Insights from atomistic molecular dynamics simulations

Dr Inna Ermilova (Chalmers University of Technology)

20/01/2021, 14:05

Finding harmless stabilizing compounds for proteins and nucleic acids is an important task in modern food and pharmaceutical industries. In this work sucrose and trehalose were investigated as stabilizing agents for myoglobin and the Aβ(1-42) peptide. Atomistic molecular dynamics (MD) simulations were carried out for several systems of myoglobin/Aβ(1-42) in both water and aqueous solutions of...

28. Structure and Dynamics of Huntingtin. A Segmental Labelling Approach

Mr Xamuel Loft Lund (Centre de Biochimie Structurale (CBS), INSERM, CNRS, Université de Montpellier, 34090 Montpellier, France)

20/01/2021, 14:30

Structure and Dynamics of Huntingtin. A Segmental Labelling Approach
Xamuel L. Lund [1], Amin Sagar [1], Frank Gabel [2], Anne Martel [3], Pau Bernadó [1]
[1] Centre de Biochimie Structurale (CBS), INSERM, CNRS, Université de Montpellier, 34090 Montpellier, France
[2] Université de Grenoble Alpes, CEA, CNRS, IBS, 38044 Grenoble, France
[3] Institut Laue-Langevin (ILL), 38044 Grenoble,...

38. Solution Structure of the Gloeobacter violaceus Ligand-Gated Ion Channel Probed by Small Angle Neutron Scattering

Marie Lycksell (Stockholm University)

20/01/2021, 14:55

Pentameric ligand-gated ion channels transform chemical signals into electrical ones, a process during which they undergo subtle conformational cycling resulting in rapid, reversible gating of an intrinsic transmembrane pore. The pH-gated bacterial channel GLIC has proved a valuable model system for this receptor family, in part due to its accessibility to X-ray crystallography - which has...