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B1: Inverse Problems in Coarse-Grained Particle Simulations

This project is concerned with the inverse problem of determining effective potentials for coarse-grained (CG) particle simulations. We apply mathematical theory to investigate the convergence of standard techniques for computing such potentials from the radial distribution functions of the associated beads as given data. The ultimate goal is to use the resulting insight to develop new CG potentials that are better suited for thermodynamically transferable CG simulations.


The Hydrophobic Effect and the Role of Cosolvents
Nico F. A. van der Vegt, Divya Nayar
The Journal of Physical Chemistry B 121 (43), 9986-9998 (2017);
doi:10.1021/acs.jpcb.7b06453

Molecular origin of urea driven hydrophobic polymer collapse and unfolding depending on side chain chemistry
Divya Nayar, Angelina Folberth, Nico F. A. van der Vegt
Physical Chemistry Chemical Physics 19 (28), 18156-18161 (2017);
doi:10.1039/c7cp01743j

Well-Posedness of the Iterative Boltzmann Inversion
Martin Hanke
Journal of Statistical Physics, (2017);
doi:10.1007/s10955-017-1944-2

Fréchet differentiability of molecular distribution functions II: the Ursell function
Martin Hanke
Letters in Mathematical Physics, (2017);
doi:10.1007/s11005-017-1010-7

Fréchet differentiability of molecular distribution functions I. $$L^\infty $$ L ∞ analysis
Martin Hanke
Letters in Mathematical Physics, (2017);
doi:10.1007/s11005-017-1009-0

An inverse problem in statistical mechanics
Martin Hanke
in Oberwolfach Reports, Editor: Gerhard Huisken, Chapter Report No. 08/2017, EMS, Zürich, Series: Oberwolfach Reports , Vol. 14 (2017);
doi:10.4171/OWR/2017/8

Comparison of Different TMAO Force Fields and Their Impact on the Folding Equilibrium of a Hydrophobic Polymer
Francisco Rodríguez-Ropero, Philipp Rötzscher, Nico F. A. van der Vegt
The Journal of Physical Chemistry B 120 (34), 8757-8767 (2016);
doi:10.1021/acs.jpcb.6b04100

Study of Hydrophobic Clustering in Partially Sulfonated Polystyrene Solutions with a Systematic Coarse-Grained Model
Ran Zhang, Nico F. A. van der Vegt
Macromolecules 49 (19), 7571-7580 (2016);
doi:10.1021/acs.macromol.6b01132

Comparison of iterative inverse coarse-graining methods
David Rosenberger, Martin Hanke, Nico F.A. van der Vegt
The European Physical Journal Special Topics 225 (8-9), 1323-1345 (2016);
doi:10.1140/epjst/e2016-60120-1

Mechanism of Polymer Collapse in Miscible Good Solvents
Francisco Rodríguez-Ropero, Timir Hajari, Nico F. A. van der Vegt
The Journal of Physical Chemistry B 119 (51), 15780-15788 (2015);
doi:10.1021/acs.jpcb.5b10684

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