Výsledky vyhledávání - "Weiß, R. Gregor"

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Volume-Scaled Common Nearest Neighbor Clustering Algorithm with Free-Energy Hierarchy

Autor: Weiß, R. Gregor, Ries, Benjamin, Wang, Shuzhe, Riniker, Sereina

The combination of Markov state modeling (MSM) and molecular dynamics (MD) simulations has been shown in recent years to be a valuable approach to unravel the slow processes of molecular systems with increasing complexity. While the algorithms for in

Externí odkaz: http://arxiv.org/abs/2009.08757

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Affinity, Kinetics, and Pathways of Anisotropic Ligands Binding to Hydrophobic Model Pockets

Autor: Weiß, R. Gregor, Chudoba, Richard, Setny, Piotr, Dzubiella, Joachim

Publikováno v: J. Chem. Phys. 149, 094902 (2018)

Using explicit-water molecular dynamics (MD) simulations of a generic pocket-ligand model we investigate how chemical and shape anisotropy of small ligands influences the affinities, kinetic rates and pathways for their association to hydrophobic bin

Externí odkaz: http://arxiv.org/abs/2009.08144

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Variational implicit-solvent predictions of the dry-wet transition pathways for ligand-receptor binding and unbinding kinetics

Autor: Zhou, Shenggao, Weiß, R. Gregor, Cheng, Li-Tien, Dzubiella, Joachim, McCammon, J. Andrew, Li, Bo

Ligand-receptor binding and unbinding are fundamental biomolecular processes and particularly essential to drug efficacy. Environmental water fluctuations, however, impact the corresponding thermodynamics and kinetics and thereby challenge theoretica

Externí odkaz: http://arxiv.org/abs/1906.07269

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Solvent fluctuations induce non-Markovian kinetics in hydrophobic pocket-ligand binding

Autor: Weiß, R. Gregor, Setny, Piotr, Dzubiella, Joachim

We investigate the impact of water fluctuations on the key-lock association kinetics of a hydrophobic ligand (key) binding to a hydrophobic pocket (lock) by means of a minimalistic stochastic model system. It describes the collective hydration behavi

Externí odkaz: http://arxiv.org/abs/1602.01611

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Curvature Dependence of Hydrophobic Hydration Dynamics

Autor: Weiß, R. Gregor, Heyden, Matthias, Dzubiella, Joachim

We investigate the curvature-dependence of water dynamics in the vicinity of hydrophobic spherical solutes using molecular dynamics simulations. For both, the lateral and perpendicular diffusivity as well as for H-bond kinetics of water in the first

Externí odkaz: http://arxiv.org/abs/1504.02015

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