Publications (8)
Real-time observation of ligand-induced allosteric transitions in a PDZ domain
Olga Bozovic, Claudio Zanobini, Adnan Gulzar +6
While allostery is of paramount importance for protein regulation, the underlying dynamical process of ligand (un)binding at one site, resulting time evolution of the protein struc…
Molecular origin of driving-dependent friction in fluids
Matthias Post, Steffen Wolf, Gerhard Stock
The friction coefficient of fluids may become a function of the velocity at increased external driving. This non-Newtonian behavior is of general theoretical interest as well as of…
Leptonic D_s decays in two-flavour lattice QCD
Benoit Blossier, Jochen Heitger, Matthias Post
We report on a two-flavour lattice QCD study of the D_s and D_s^* leptonic decays parameterized by the decay constants f_{D_s} and f_{D_s^*}. As the phenomenology in the D_s sector…
Principal component analysis of nonequilibrium molecular dynamics simulations
Matthias Post, Steffen Wolf, Gerhard Stock
Principal component analysis (PCA) represents a standard approach to identify collective variables , which can be used to construct the free energy land…
AI-guided transition path sampling of lipid flip-flop and membrane nanoporation
Matthias Post, Gerhard Hummer
We study lipid translocation ("flip-flop") between the leaflets of a planar lipid bilayer with transition path sampling (TPS). Rare flip-flops compete with biological machineries t…
Path separation of dissipation-corrected targeted molecular dynamics simulations of protein-ligand unbinding
Steffen Wolf, Matthias Post, Gerhard Stock
Protein-ligand (un)binding simulations are a recent focus of biased molecular dynamics simulations. Such binding and unbinding can occur via different pathways in and out of a bind…
On the and charmonia leptonic decays
Gabriela Bailas, Benoît Blossier, Jochen Heitger +2
Among the different scenarios of New Physics, those with an extended Higgs sector are examined with a lot of attention. Recent experimental observations of several anomalies in fla…
Investigation of rare protein conformational transitions via dissipation-corrected targeted molecular dynamics
Matthias Post, Steffen Wolf, Gerhard Stock
To sample rare events, dissipation-corrected targeted molecular dynamics (dcTMD) applies a constant velocity constraint along a one-dimensional reaction coordinate , which drive…