1k citations · 2.7k across the 60 of their papers we have counts for
58 papers
Resolution Exchange with Tunneling for Enhanced Sampling of Protein Landscapes
Fatih Yasar, Alan J. Ray, Ulrich H. E. Hansmann
Simulations of protein folding and protein association happen on timescales that are orders of magnitude larger than what can typically be covered in all-atom molecular dynamics si…
Pearl-Necklace-Like Local Ordering Drives Polypeptide Collapse
Suman Majumder, Ulrich H. E. Hansmann, Wolfhard Janke
Collapse of the polypeptide backbone is an integral part of protein folding. Using polyglycine as a probe, we explore the nonequilibrium pathways of protein collapse in water. We f…
Protein simulations combining an all-atom force field with a Go term
Jan H Meinke, Ulrich H E Hansmann
Using a variant of parallel tempering, we study the changes in sampling within a simulation when the all-atom model is coupled to a Go-like potential. We find that the native struc…
Optimized Folding Simulations of Protein A
S. Trebst, U. H. E. Hansmann
We describe optimized parallel tempering simulations of the 46-residue B-fragment of protein A. Native-like configurations with a root-mean-square deviation of approximately 3A to…
Dispersion Terms and Analysis of Size- Charge Dependence in an Enhanced Poisson Boltzmann Approach
Parimal Kar, Max Seel, Ulrich H. E. Hansmann +1
We implement a well-established concept to consider dispersion effects within a Poisson-Boltzmann approach of continuum solvation of proteins. The theoretical framework is particul…
Computational assesment of the entropy of solvation of small-sized hydrophobic entities
R. Mahajan, D. Krazmueller, U. H. E. Hansmann +2
A high level polarizable force field is used to study the temperature dependence of hydrophobic hydration of small-sized molecules from computer simulations. Molecular dynamics (MD…