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6
Revealing Allostery in PTPN11 SH2 Domains from MD Simulations
Src-homology 2 (SH2) domains are protein interaction domains that bind to specific peptide motifs containing phosphotyrosine. SHP2, a …
Massimiliano Anselmi
,
Jochen Hub
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DOI
bioRxiv
Structure and ensemble refinement against SAXS data: Combining MD simulations with Bayesian inference or with the maximum entropy principle
Small-angle X-ray scattering (SAXS) is a powerful method for tracking conformational transitions of proteins or soft-matter complexes …
Leonie Chatzimagas
,
Jochen Hub
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DOI
bioRxiv
Predicting solution scattering patterns with explicit-solvent molecular simulations
Small-angle X-ray or neutron scattering (SAXS/SANS/SAS) is widely used to obtain structural information on biomolecules or soft-matter …
Leonie Chatzimagas
,
Jochen Hub
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DOI
arXiv
Interpreting SAXS/WAXS Data with Explicit-Solvent Simulations: A Practical Guide
Small- and wide-angle X-ray scattering (SAXS/WAXS/SWAXS) have evolved to be accurate tools used to gain structural information of …
Markus Hermann
,
Jochen Hub
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DOI
Computer simulations of protein–membrane systems
The interactions between proteins and membranes play critical roles in signal transduction, cell motility, and transport, and they are …
Jennifer Loschwitz
,
Olujide O. Olubiyi
,
Jochen Hub
,
Birgit Strodel
,
Chetan S Poojari
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DOI
Free-Energy Calculations of Pore Formation in Lipid Membranes
Aqueous pores over lipid membranes are biologically significant transient structures, and play important roles in membrane permeation, …
Neha Awasthi
,
Jochen Hub
DOI
Author's manuscript
Dynamics and Energetics of Permeation Through Aquaporins. What Do We Learn from Molecular Dynamics Simulations?
Aquaporins (AQPs) are a family of integral membrane proteins, which facilitate the rapid and yet highly selective flux of water and …
Jochen Hub
,
Helmut Grubmüller
,
Bert L. de Groot
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DOI
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