237 citations · 533 across the 4 of their papers we have counts for
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Free energy approximations in simple lattice proteins
Dirk Reith, Thomas Huber, Florian Mueller-Plathe +1
This work addresses the question of whether it is possible to define simple pair-wise interaction terms to approximate free energies of proteins or polymers. Rather than ask how re…
Coarse Graining of Nonbonded Inter-particle Potentials Using Automatic Simplex Optimization to Fit Structural Properties
Hendrik Meyer, Oliver Biermann, Roland Faller +2
We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of t…
Mapping atomistic to coarse-grained polymer models using automatic simplex optimization to fit structural properties
Dirk Reith, Hendrik Meyer, Florian Mueller-Plathe
We develop coarse-grained force fields for poly (vinyl alcohol) and poly (acrylic acid) oligomers. In both cases, one monomer is mapped onto a coarse-grained bead. The new force fi…
On the nature of Thermal Diffusion in binary Lennard-Jones liquids
Dirk Reith, Florian Mueller-Plathe
The aim of this study is to understand deeper the thermal diffusion transport process (Ludwig-Soret effect) at the microscopic level. For that purpose, the recently developed rever…