76 citations · 157 across the 7 of their papers we have counts for
7 papers
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…
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…
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…
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…
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…
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…
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…