172 citations · 882 across the 21 of their papers we have counts for
21 papers
Dynamics and Efficiency of Brownian Rotors
Wolfgang R. Bauer, Walter Nadler
Brownian rotors play an important role in biological systems and in future nano-technological applications. However the mechanisms determining their dynamics, efficiency and perfor…
Backbone and Sidechain Ordering in a small Protein
Y. Wei, W. Nadler, U. H. E. Hansmann
We investigate the relation between backbone and side-chain ordering in a small protein. For this purpos e we have performed multicanonical simulations of the villin headpiece subd…
Side chain and backbone ordering in a polypeptide
Y. Wei, W. Nadler, U. H. E. Hansmann
We report results from multicanonical simulations of polyglutamic acid chains of length of ten residues. For this simple polypeptide we observe a decoupling of backbone and side-ch…
On the Helix-coil Transition in Alanine-based Polypeptides in Gas Phase
Y. Wei, W. Nadler, U. H. E. Hansmann
Using multicanonical simulations, the authors study the effect of charged end groups on helix formation in alanine based polypeptides. They confirm earlier reports that neutral pol…
On Dynamics and Optimal Number of Replicas in Parallel Tempering Simulations
Walter Nadler, Ulrich H. E. Hansmann
We study the dynamics of parallel tempering simulations, also known as the replica exchange technique, which has become the method of choice for simulation of proteins and other co…
Optimizing Replica Exchange Moves For Molecular Dynamics
Walter Nadler, Ulrich H. E. Hansmann
In this short note we sketch the statistical physics framework of the replica exchange technique when applied to molecular dynamics simulations. In particular, we draw attention to…