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R. Gregor Weiß
R. Gregor Weiß
Research Scientist, High Performance Computing Center Stuttgart
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Confined Water Determines Transport Properties of Guest Molecules in Narrow Pores
A Phan, DR Cole, RG Weiß, J Dzubiella, A Striolo
ACS nano 10 (8), 7646-7656, 2016
832016
Curvature dependence of hydrophobic hydration dynamics
RG Weiß, M Heyden, J Dzubiella
Physical review letters 114 (18), 187802, 2015
202015
Glycan-protein interactions determine kinetics of N-glycan remodelling
C Mathew, RG Weiß, C Giese, C Lin, ME Losfeld, R Glockshuber, ...
bioRxiv, 2020.12. 01.406371, 2020
162020
Variational implicit-solvent predictions of the dry–wet transition pathways for ligand–receptor binding and unbinding kinetics
S Zhou, RG Weiß, LT Cheng, J Dzubiella, JA McCammon, B Li
Proceedings of the National Academy of Sciences 116 (30), 14989-14994, 2019
142019
Numerically induced bursting in a set of coupled neuronal oscillators
B Medetov, RG Weiß, ZZ Zhanabaev, MA Zaks
Communications in Nonlinear Science and Numerical Simulation 20 (3), 1090-1098, 2015
142015
N-Glycosylation Enhances Conformational Flexibility of Protein Disulfide Isomerase Revealed by Microsecond Molecular Dynamics and Markov State Modeling
RG Weiß, ME Losfeld, M Aebi, S Riniker
The Journal of Physical Chemistry B 125 (33), 9467-9479, 2021
132021
Principles for tuning hydrophobic ligand–receptor binding kinetics
RG Weiß, P Setny, J Dzubiella
Journal of chemical theory and computation 13 (6), 3012-3019, 2017
132017
Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure
B Ries, K Normak, RG Weiß, S Rieder, EP Barros, C Champion, G König, ...
Journal of computer-aided molecular design 36 (2), 117-130, 2022
122022
Volume-scaled common nearest neighbor clustering algorithm with free-energy hierarchy
RG Weiß, B Ries, S Wang, S Riniker
The Journal of Chemical Physics 154 (8), 2021
92021
Solvent fluctuations induce non-Markovian kinetics in hydrophobic pocket-ligand binding
RG Weiß, P Setny, J Dzubiella
The Journal of Physical Chemistry B 120 (33), 8127-8136, 2016
72016
Connecting dynamic reweighting Algorithms: Derivation of the dynamic reweighting family tree
SM Linker, RG Weiß, S Riniker
The Journal of Chemical Physics 153 (23), 2020
62020
Affinity, kinetics, and pathways of anisotropic ligands binding to hydrophobic model pockets
RG Weiß, R Chudoba, P Setny, J Dzubiella
The Journal of Chemical Physics 149 (9), 2018
32018
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