B4: Equilibrium and non-equilibrium processes in open systems via adaptive resolution simulations
The goal of the project is to extend the capabilities of adaptive resolution simulations schemes (AdResS) that treat different parts of the same system with different resolution and detail. In the first funding period, the available methods have been refined from the theoretical as well as practical point of view, providing them with increased formal solidity and efficient, reliable implementations in software platforms. In the future, we plan to focus on novel strategies to perform simulations in open, grand canonical environments. This will pave the way to studies of liquid systems with time-dependent concentrations of chemical species, and other nonequilibrium problems such as forced pulling of molecules in solvent and externally driven liquid flow.
Why Do Elastin-Like Polypeptides Possibly Have Different Solvation Behaviors in Water–Ethanol and Water–Urea Mixtures?
Macromolecules 53 (6),
2101-2110
(2020);
doi:10.1021/acs.macromol.9b02123
Investigating the Conformational Ensembles of Intrinsically Disordered Proteins with a Simple Physics-Based Model
The Journal of Physical Chemistry B 124 (20),
4097-4113
(2020);
doi:10.1021/acs.jpcb.0c01949
Open-boundary Hamiltonian adaptive resolution. From grand canonical to non-equilibrium molecular dynamics simulations
The Journal of Chemical Physics 152 (19),
194104
(2020);
doi:10.1063/1.5143268
Surface of Half-Neutralized Diamine Triflate Ionic Liquids. A Molecular Dynamics Study of Structure, Thermodynamics, and Kinetics of Water Absorption and Evaporation
The Journal of Physical Chemistry B 123 (40),
8457-8471
(2019);
doi:10.1021/acs.jpcb.9b06619
Steering a solute between coexisting solvation states: Revisiting nonequilibrium work relations and the calculation of free energy differences
The Journal of Chemical Physics 151 (14),
144105
(2019);
doi:10.1063/1.5117780
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
Combined Experimental and Theoretical Investigation of Heating Rate on Growth of Iron Oxide Nanoparticles
Chemistry of Materials 29 (22),
9648-9656
(2017);
doi:10.1021/acs.chemmater.7b02872
From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations
J. Chem. Theory Comput. 12 (7),
3030-3039
(2016);
doi:10.1021/acs.jctc.6b00242
Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations
The European Physical Journal Special Topics 225 (8-9),
1505-1526
(2016);
doi:10.1140/epjst/e2016-60151-6
Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials
J. Chem. Theory Comput. 12 (8),
3441-3448
(2016);
doi:10.1021/acs.jctc.6b00205
Reply to comments by R. Klein on Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations
The European Physical Journal Special Topics 224 (12),
2505-2506
(2015);
doi:10.1140/epjst/e2015-02533-5
Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations
The European Physical Journal Special Topics 224 (12),
2289-2304
(2015);
doi:10.1140/epjst/e2015-02412-1
Contact
- Prof. Dr. Kurt Kremer
- Max Planck-Institut für Polymerforschung
- Ackermannweg 10
- D-55128 Mainz
- Tel: +49 6131 379140
- Fax: +49 6131 379340
- Sekr: +49 6131 379141
- kremerzPmPNUSjiRl@goarnvRKklYmpip-mainz.mpg.de
- http://www.mpip-mainz.mpg.de/polymer_theory