160 citations · 1.3k across the 45 of their papers we have counts for
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Variational implicit-solvent predictions of the dry-wet transition pathways for ligand-receptor binding and unbinding kinetics
Shenggao Zhou, R. Gregor Weiß, Li-Tien Cheng +3
Ligand-receptor binding and unbinding are fundamental biomolecular processes and particularly essential to drug efficacy. Environmental water fluctuations, however, impact the corr…
Tightening the knot in phytochrome by single molecule atomic force microscopy
T. Bornschloegl, D. M. Anstrom, E. Mey +3
A growing number of proteins have been shown to adopt knotted folds. Yet the biological roles and biophysical properties of these knots remain poorly understood. We have used prote…
Sequence-specific size, structure, and stability of tight protein knots
Joachim Dzubiella
Approximately 1% of the known protein structures display knotted configurations in their native fold but their function is not understood. It has been speculated that the entanglem…
Salt-specific stability and denaturation of a short salt-bridge forming alpha-helix
Joachim Dzubiella
The structure of a single alanine-based Ace-AEAAAKEAAAKA-Nme peptide in explicit aqueous electrolyte solutions (NaCl, KCl, NaI, and KF) at large salt concentrations (3-4 M) is inve…
Electric field-controlled water permeation coupled to ion transport through a nanopore
J. Dzubiella, R. J. Allen, J. -P. Hansen
We report Molecular Dynamics (MD) simulations of a generic hydrophobic nanopore connecting two reservoirs which are initially at different Na+ concentrations, as in a biological ce…