Publications 2018
Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment
Journal of Chemical Theory and Computation 14 (9),
4928-4937
(2018);
doi:10.1021/acs.jctc.8b00466
Fluctuations, Finite-Size Effects and the Thermodynamic Limit in Computer Simulations: Revisiting the Spatial Block Analysis Method
Entropy 20 (4),
222
(2018);
doi:10.3390/e20040222
Concurrent coupling of realistic and ideal models of liquids and solids in Hamiltonian adaptive resolution simulations
The European Physical Journal E 41 (5),
(2018);
doi:10.1140/epje/i2018-11675-x
Spatially Resolved Thermodynamic Integration: An Efficient Method To Compute Chemical Potentials of Dense Fluids
Journal of Chemical Theory and Computation 14 (7),
3409-3417
(2018);
doi:10.1021/acs.jctc.8b00002
Finite-size integral equations in the theory of liquids and the thermodynamic limit in computer simulations
Molecular Physics 116 (21-22),
3301-3310
(2018);
doi:10.1080/00268976.2018.1482429
Dynamic coarse-graining fills the gap between atomistic simulations and experimental investigations of mechanical unfolding
The Journal of Chemical Physics 148 (4),
044109
(2018);
doi:10.1063/1.5010435
Dynamic coarse-graining fills the gap between atomistic simulations and experimental investigations of mechanical unfolding
The Journal of Chemical Physics 148 (4),
044109
(2018);
doi:10.1063/1.5010435
Bottom-up approach to represent dynamic properties in coarse-grained molecular simulations
J. Chem. Phys. 149,
244114
(2018);
doi:10.1063/1.5064369
Intrinsic conformational preferences and interactions in alpha-synuclein fibrils: Insights from molecular dynamics simulations
J. Chem. Theory Comp. 14,
3298-3310
(2018);
doi:10.1021/acs.jctc.8b00183
Cosolute effects on polymer hydration drive hydrophobic collapse
J. Phys. Chem. B 122,
3587-3595
(2018);
doi:10.1021/acs.jpcb.7b10780
Addressing the temperature transferability of structure based coarse graining models
Phys.Chem.Chem.Phys 20,
6617-6628
(2018);
doi:10.1039/c7cp08246k
Curvature as a Guiding Field for Patterns in Thin Block Copolymer Films
Physical Review Letters 121 (8),
(2018);
doi:10.1103/physrevlett.121.087801
Generalized Langevin dynamics: construction and numerical integration of non-Markovian particle-based models
Soft Matter 14 (46),
9368-9382
(2018);
doi:10.1039/c8sm01817k
Accurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing Dynamics
Physical Review Letters 121 (25),
(2018);
doi:10.1103/physrevlett.121.256002
Phase transitions in single macromolecules: Loop-stretch transition versus loop adsorption transition in end-grafted polymer chains
The Journal of Chemical Physics 148 (4),
044903
(2018);
doi:10.1063/1.5013346
Existence of global weak solutions to the kinetic Peterlin model
Nonlinear Analysis: Real World App. 44,
465-478
(2018);
URL: https://www.sciencedirect.com/science/article/pii/S1468121818305480?via%3Dihub
doi:https://doi.org/10.1016/j.nonrwa.2018.05.016
Understanding three-body contributions to coarse-grained force fields
Physical Chemistry Chemical Physics 20 (34),
22387-22394
(2018);
URL: http://dx.doi.org/10.1039/C8CP00746B
doi:10.1039/c8cp00746b
Tuning Transition Properties of Stimuli-Responsive Brushes by Polydispersity
Advanced Functional Materials,
1800745
(2018);
doi:10.1002/adfm.201800745
Molecular Structure and Multi-Body Potential of Mean Force in Silica-Polystyrene Nanocomposites
Nanoscale,
(2018);
doi:10.1039/c8nr05135f
Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment
Journal of Chemical Theory and Computation 14 (9),
4928-4937
(2018);
doi:10.1021/acs.jctc.8b00466
A fundamental catalytic difference between zinc and manganese dependent enzymes revealed in a bacterial isatin hydrolase
Scientific Reports 8 (1),
(2018);
doi:10.1038/s41598-018-31259-y
Structural Origin of Metal Specificity in Isatin Hydrolase from Labrenzia aggregata Investigated by Computer Simulations
Chemistry - A European Journal 24 (20),
5074-5077
(2018);
doi:10.1002/chem.201705159
Intramolecular structural parameters are key modulators of the gel-liquid transition in coarse grained simulations of DPPC and DOPC lipid bilayers
Biochemical and Biophysical Research Communications 498 (2),
327-333
(2018);
doi:10.1016/j.bbrc.2017.10.132
Convergence of a mixed finite element finite volume scheme for the isentropic Navier-Stokes system via dissipative measure-valued solutions
Found. Comput. Math. 18 ,
703–730
(2018);
doi: DOI: 10.1007/s10208-017-9351-2
Asymptotic preserving error estimates for numerical solutions of compressible Navier-Stokes equations in the low Mach number regime
SIAM Multiscale Model. Simul. 16 (1),
150–183
(2018);
URL: https://epubs.siam.org/doi/10.1137/16M1094233
Unfolding dynamics of small peptides biased by constant mechanical forces
Molecular Systems Design & Engineering,
(2018);
doi:10.1039/c7me00080d
Contact
- Scientific Coordinator of the TRR 146
- Dr. Giovanni Settanni
- Staudingerweg 9
- D-55128 Mainz
- trr146jKsL@kgymAuni-mainz.de