selected publications
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academic article
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A Combined Simulation and SAXS Study of the Dynamics of Lipid Nanodiscs.
Biophysical Journal.
114.
2018
A Robust Proton Flux (pHlux) Assay for Studying the Function and Inhibition of the Influenza A M2 Proton Channel..
Biochemistry.
57.
2018
Biophysical experiments and biomolecular simulations: A perfect match?.
Science.
361.
2018
Cancer Mutations of the Tumor Suppressor SPOP Disrupt the Formation of Active, Phase-Separated Compartments.
Molecular Cell.
72.
2018
Conformational ensembles of RNA oligonucleotides from integrating NMR and molecular simulations.
Science Advances.
4.
2018
Dynamic activation and regulation of the mitogen-activated protein kinase p38.
Proceedings of the National Academy of Sciences of the United States of America.
115.
2018
Editorial overview: Theory and simulation: Interpreting experimental data at the molecular level.
Current Opinion in Structural Biology.
49.
2018
Enhancing coevolution-based contact prediction by imposing structural self-consistency of the contacts.
Scientific Reports.
8.
2018
Frequency adaptive metadynamics for the calculation of rare-event kinetics..
The Journal of Chemical Physics.
149.
2018
G s protein peptidomimetics as allosteric modulators of the β 2 -adrenergic receptor.
RSC Advances.
8.
2018
How well do force fields capture the strength of salt bridges in proteins?.
PeerJ.
6.
2018
Molecular dynamics ensemble refinement of the heterogeneous native state of NCBD using chemical shifts and NOEs.
PeerJ.
6.
2018
Monte Carlo Sampling of Protein Folding by Combining an All-Atom Physics-Based Model with a Native State Bias..
The Journal of Physical Chemistry B.
122.
2018
On the Calculation of SAXS Profiles of Folded and Intrinsically Disordered Proteins from Computer Simulations.
Journal of Molecular Biology.
430.
2018
Random Mutagenesis Analysis of the Influenza A M2 Proton Channel Reveals Novel Resistance Mutants..
Biochemistry.
57.
2018
Role of protein dynamics in transmembrane receptor signalling.
Current Opinion in Structural Biology.
48.
2018
Structural Basis of Membrane Protein Chaperoning through the Mitochondrial Intermembrane Space.
Cell.
175.
2018
Structural heterogeneity and dynamics in protein evolution and design.
Current Opinion in Structural Biology.
48.
2018
Towards Biomimetic Phosphate Recovery: Molecular Dynamics Simulations of Phosphate Binding Proteins.
Biophysical Journal.
114.
2018
Towards Improved Biophysical Calculations to Identify Disease-Causing Mutations.
Biophysical Journal.
114.
2018
A phosphorylation-motif for tuneable helix stabilisation in intrinsically disordered proteins – Lessons from the sodium proton exchanger 1 (NHE1).
Cellular Signalling.
37.
2017
An Efficient Method for Estimating the Hydrodynamic Radius of Disordered Protein Conformations.
Biophysical Journal.
113.
2017
Biomolecular conformational changes and ligand binding: from kinetics to thermodynamics.
Chemical Science.
8.
2017
Blocking protein quality control to counter hereditary cancers.
Genes Chromosomes and Cancer.
56.
2017
Class I Cytokine Receptors: Towards the Inside.
Biophysical Journal.
112.
2017
Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery.
Molecular Cell.
65.
2017
Diversity‐Oriented Peptide Stapling: A Third Generation Copper‐Catalysed Azide–Alkyne Cycloaddition Stapling and Functionalisation Strategy.
Chemistry - A European Journal.
23.
2017
Mapping the Universe of RNA Tetraloop Folds.
Biophysical Journal.
113.
2017
Predicting the impact of Lynch syndrome-causing missense mutations from structural calculations.
PLOS Genetics.
13.
2017
A Monte Carlo Study of the Early Steps of Functional Amyloid Formation.
PLoS ONE.
11.
2016
A Soluble, Folded Protein without Charged Amino Acid Residues..
Biochemistry.
55.
2016
A combined computational and structural model of the full-length human prolactin receptor.
Nature Communications.
7.
2016
Bioinformatics analysis identifies several intrinsically disordered human E3 ubiquitin-protein ligases.
PeerJ.
4.
2016
Computational Redesign of Thioredoxin Is Hypersensitive toward Minor Conformational Changes in the Backbone Template.
Journal of Molecular Biology.
428.
2016
DNA-binding protects p53 from interactions with cofactors involved in transcription-independent functions.
Nucleic Acids Research.
44.
2016
Mapping transiently formed and sparsely populated conformations on a complex energy landscape.
eLife.
5.
2016
Structure of the Bacterial Cytoskeleton Protein Bactofilin by NMR Chemical Shifts and Sequence Variation.
Biophysical Journal.
110.
2016
The Role of Protein Loops and Linkers in Conformational Dynamics and Allostery..
Chemical Reviews.
116.
2016
Topological constraints and modular structure in the folding and functional motions of GlpG, an intramembrane protease.
Proceedings of the National Academy of Sciences of the United States of America.
113.
2016
Understanding single‐pass transmembrane receptor signaling from a structural viewpoint—what are we missing?.
The FEBS Journal.
283.
2016
A Two-step Protein Quality Control Pathway for a Misfolded DJ-1 Variant in Fission Yeast.
Journal of Biological Chemistry.
290.
2015
Comparing Molecular Dynamics Force Fields in the Essential Subspace.
PLoS ONE.
10.
2015
ENCORE: Software for Quantitative Ensemble Comparison.
PLoS Computational Biology.
11.
2015
Exploiting hydrophobicity for efficient production of transmembrane helices for structure determination by NMR spectroscopy..
Analytical Chemistry.
87.
2015
Structure of a functional amyloid protein subunit computed using sequence variation..
Journal of the American Chemical Society.
137.
2015
Watching Conformational Changes in Proteins by Molecular Dynamics Simulations.
Biophysical Journal.
108.
2015
What does Evolution Tell us about the Structure of a Functional Amyloid Protein?.
Biophysical Journal.
108.
2015
CECAM workshop on Intrinsically Disordered Proteins.
Intrinsically Disordered Proteins.
2.
2014
CECAM workshop on intrinsically disordered proteins.
Intrinsically Disordered Proteins.
2.
2014
Combining Experiments and Simulations Using the Maximum Entropy Principle.
PLoS Computational Biology.
10.
2014
Communication Routes in ARID Domains between Distal Residues in Helix 5 and the DNA-Binding Loops.
PLoS Computational Biology.
10.
2014
Conformational Changes and Free Energies in a Proline Isomerase..
Journal of Chemical Theory and Computation.
10.
2014
Equilibrium simulations of proteins using molecular fragment replacement and NMR chemical shifts.
Proceedings of the National Academy of Sciences of the United States of America.
111.
2014
Probabilistic Determination of Native State Ensembles of Proteins..
Journal of Chemical Theory and Computation.
10.
2014
Robust Estimation of Diffusion-Optimized Ensembles for Enhanced Sampling.
Biophysical Journal.
106.
2014
Robust Estimation of Diffusion-Optimized Ensembles for Enhanced Sampling..
Journal of Chemical Theory and Computation.
10.
2014
The Structure and Oligomericity of the Transmembrane Domain of Cytokine Receptors is Modulated by the Protein/Lipid Ratio.
Biophysical Journal.
106.
2014
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dataset
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Table_1_Structural Basis for Properdin Oligomerization and Convertase Stimulation in the Human Complement System.DOCX.
frontiers.
2019
Table_2_Structural Basis for Properdin Oligomerization and Convertase Stimulation in the Human Complement System.DOCX.
frontiers.
2019
Table_3_Structural Basis for Properdin Oligomerization and Convertase Stimulation in the Human Complement System.DOCX.
frontiers.
2019
Predicting the impact of Lynch syndrome-causing missense mutations from structural calculations.
public-library-of-science.
2017
Stability and function of selected MSH2 mutant proteins..
public-library-of-science.
2017
Comparison of secondary structure propensities between calculation and experiment..
public-library-of-science.
2016
Comparing Molecular Dynamics Force Fields in the Essential Subspace.
public-library-of-science.
2015
Structure
of a Functional Amyloid Protein Subunit
Computed Using Sequence Variation.
american-chemical-society.
2015
Communication Routes in ARID Domains between Distal Residues in Helix 5 and the DNA-Binding Loops.
public-library-of-science.
2014
Prediction of backbone chemical shifts by PPM in ARID3AFREE and DriFREE simulations..
public-library-of-science.
2014
Summary of the MD simulations..
public-library-of-science.
2014
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hide from search
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Correlation coefficients and RMSD between five chemical shift predictors, chemical shifts derived from quantum mechanics (B3LYP/cc-pVTZ/PCM) chemical shifts and experimental values..
public-library-of-science.
2013
Reproduction of experimental amide proton chemical shift values based on 13 X-ray structures with a crystallographic resolution of 1.35 Å or less..
public-library-of-science.
2013
Statistics for selected ubiquitin ensembles and X-ray structures.a.
public-library-of-science.
2013
Statistics for three different types of protein simulations..
public-library-of-science.
2013
Supporting Information S1 - Protein Structure Validation and Refinement Using Amide Proton Chemical Shifts Derived from Quantum Mechanics.
public-library-of-science.
2013
A Sticky Cage can Slow Down Folding.
Biophysical Journal.
2013
PHAISTOS: A framework for Markov chain Monte Carlo simulation and inference of protein structure.
Journal of Computational Chemistry.
2013
Protein Structure Validation and Refinement Using Amide Proton Chemical Shifts Derived from Quantum Mechanics.
PLoS ONE.
2013
Variational Optimization of an All-Atom Implicit Solvent Force Field to Match Explicit Solvent Simulation Data..
Journal of Chemical Theory and Computation.
2013
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preprint