K. P. Kepp

Modelling SARS-CoV-2 spike-protein mutation effects on ACE2 binding

This study models SARS-CoV-2 spike-protein mutations' effects on ACE2 binding using computational methods, showing major variants maintain affinity better than random mutations.

Stability and expression of SARS-CoV-2 spike-protein mutations

The paper examines if thermodynamic stability of SARS-CoV-2 S-protein mutants correlates with their expression levels and ACE2 binding, finding significant positive correlations.

Assessment of AlphaFold2 residue conformations for human proteins

This study evaluates AlphaFold2's performance in predicting human protein structures using solvent exposure as a metric, finding excellent results for monomers but challenges with multimers and specific residues.

Force-Field Benchmarking by Alternatives: A Systematic Study of Ten Small α- and β-Proteins

The paper benchmarks protein force fields by comparing their ability to reproduce alternative structures, finding that all sequences with reported β-structures also have stable α-structures.

Benchmarking Computational Methods for Estimating the Pathogenicity of Wilson’s Disease Mutations

This study benchmarks 16 computational methods for predicting pathogenicity of ATP7B mutations in Wilson's disease, finding wide variation in method quality and highlighting threshold optimization issues.

Membrane dynamics of Notch-bound γ-secretase produces two distinct Notch conformations

The paper uses molecular dynamics simulations to study Notch cleavage by γ-secretase in a membrane environment, identifying conformational states that explain imprecise cleavage and potential drug targets.