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Solution structure of regioselectively addressable functionalized templates: An NMR and restrained molecular dynamics investigation

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Solution structure of regioselectively addressable functionalized templates: An NMR and restrained molecular dynamics investigation

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From Sequence to Dynamics to Function: Computational Design of Allostery and Ligand Selectivity in G-Protein Coupled Receptors

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

Statistical potentials from the Gaussian scaling behaviour of chain fragments buried within protein globules

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

On the use of direct-coupling analysis with a reduced alphabet of amino acids combined with super-secondary structure motifs for protein fold prediction

Structure-Property Relationships in Complex Materials by Combining Supervised and Unsupervised Machine Learning

rstoolbox - a Python library for large-scale analysis of computational protein design data and structural bioinformatics

Atomic Motif Recognition in (Bio)Polymers: Benchmarks From the Protein Data Bank

Mid-Infrared plasmonic nanoantennas for ultrasensitive detection of proteins and their secondary structure

Rosetta FunFolDes - A general framework for the computational design of functional proteins