B3: Coarse-graining of solvent effects in force-probe molecular dynamics simulations
We plan to develop hybrid-schemes for the efficient computation of force probe molecular dynamics simulations. Here, one is interested in the properties of a molecular complex and how it evolves under the influence of an external mechanical force. Usually, however, a huge amount of computer time is spent in treating the equations of motion for the solvent molecules. We will apply hybrid-schemes in which the molecular construct of interest is treated in an all atom manner and the solvent is modeled in a coarse grained way.
Force probe simulations using a hybrid scheme with virtual sites
The Journal of Chemical Physics 147 (13),
134909
(2017);
doi:10.1063/1.4986194
Force probe simulations of a reversibly rebinding system: Impact of pulling device stiffness
The Journal of Chemical Physics 146 (12),
124901
(2017);
doi:10.1063/1.4978678
Determining Factors for the Unfolding Pathway of Peptides, Peptoids, and Peptidic Foldamers
The Journal of Physical Chemistry B 120 (40),
10433-10441
(2016);
doi:10.1021/acs.jpcb.6b06784
Mechanical unfolding pathway of a model β-peptide foldamer
The Journal of Chemical Physics 142 (20),
204901
(2015);
doi:10.1063/1.4921371
Comparative Study of the Mechanical Unfolding Pathways of α- and β-Peptides
The Journal of Physical Chemistry B 119 (26),
8313-8320
(2015);
doi:10.1021/acs.jpcb.5b04044
Contact
- Prof. Dr. Gregor Diezemann
- Institut für Physikalische Chemie
- Universität Mainz
- Duesbergweg 10-14
- D-55128 Mainz
- Tel: +49 6131 39 23735
- diezemanFNsZdKEE@founi-mainz.de
- http://www.tc.uni-mainz.de/eng/
- Prof. Dr. Jürgen Gauß
- Institut für Physikalische Chemie
- Universität Mainz
- Duesbergweg 10-14
- D-55128 Mainz
- Tel: +49 6131 39 23736
- gaussdEObG@Pubuni-mainz.de
- http://www.tc.uni-mainz.de/eng/