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21 to 30 of 348 Results
Supplementary Material for "Refinement of CHARMM36m force field parameters for protein phosphorylation by force-matching"
Feb 10, 2026 - PN 3-11
Korn, Viktoria Helena; Pluhackova, Kristyna, 2026, "Supplementary Material for "Refinement of CHARMM36m force field parameters for protein phosphorylation by force-matching"", https://doi.org/10.18419/DARUS-5682, DaRUS, V1
GROMACS simulation files, input and final structures for CHARMM36m MD simulations including our refined parameters for phosphorylated serine in 3 different protonation states. The directory charmm36-jul22mod.ff contains our refined parameters.
Supplementary data to "Roles of ligand, phosphorylation, and membrane in assembling human β2-adrenergic receptor-β-arrestin complexes"
Feb 3, 2026 - PN 3-11
Pluhackova, Kristyna, 2026, "Supplementary data to "Roles of ligand, phosphorylation, and membrane in assembling human β2-adrenergic receptor-β-arrestin complexes"", https://doi.org/10.18419/DARUS-5513, DaRUS, V1
GROMACS simulation files, initial and final snapshots (all atoms) as well as simulation trajectories (proteins, ligands, membrane) of (i) beta-arrestin 2 (barr2) in inactive and active form interacting with a membrane with or without PIP2 lipids, (ii) beta2-adrenergic receptor activated by adrenaline and either phosphorylated on S355 and S356 or no...
Optimization of magnetoelectric composites using convolutional neural networks - scripts and dataset
Dec 22, 2025 - PN 3-5
Sriram, Siddharth, 2025, "Optimization of magnetoelectric composites using convolutional neural networks - scripts and dataset", https://doi.org/10.18419/DARUS-5623, DaRUS, V1
This repository is intended to host the supplementary material (dataset and scripts) associated with the article “Optimization of magnetoelectric composites using convolutional neural networks”. The HDF5 file 'Microstructure_data.h5' contains the dataset of microstructural images and their effective properties of interest, computed using the finite...
Coarse-grained non-equilibrium dynamics with generative machine learning(Universität Stuttgart)
Dec 15, 2025PN 6
Replication Data for: "BSP k-Means"
Dec 11, 2025 - PN 6-4
Künzel, Sebastian; Weiskopf, Daniel, 2025, "Replication Data for: "BSP k-Means"", https://doi.org/10.18419/DARUS-5575, DaRUS, V1
This dataset contains reference implementations in C++ and CUDA for the algorithm presented in the paper "BSP k-Means". The purpose of the data is to allow replication of the reported results.
Kinetic modeling of enzymatic cephalexin synthesis with neural ODEs and surrogate-accelerated Bayesian inference
Dec 9, 2025 - PN 2-6
Range, Jan Peter; Pleiss, Jürgen; Bommarius, Andreas, 2025, "Kinetic modeling of enzymatic cephalexin synthesis with neural ODEs and surrogate-accelerated Bayesian inference", https://doi.org/10.18419/DARUS-5539, DaRUS, V1, UNF:6:l47sIu5Gd2e6cn3HDM5h6g== [fileUNF]
α-Amino ester hydrolases (AEHs) offer a promising route to the stereoselective synthesis of β-lactams such as cephalexin. However, published kinetic studies have encountered difficulty when extended beyond fitting of the data, indicating practical non-identifiability of the underlying kinetic models. Here, we address this issue using Bayesian infer...
Replication Code for: Augmenting a pure and hybrid vertical equilibrium scheme via data-driven surrogate modelling
Dec 1, 2025 - PN 5-2 (II)
Buntic, Ivan; Flemisch, Bernd, 2025, "Replication Code for: Augmenting a pure and hybrid vertical equilibrium scheme via data-driven surrogate modelling", https://doi.org/10.18419/DARUS-5343, DaRUS, V2
This data set contains the source code to reproduce the simulation and data-driven models for the publication Augmenting a pure and hybrid vertical me via data-driven surrogate modelling, that has been submitted to the Transport in Porous Media journal. Files README.md: Instructions on installing all necessary modules using git or Docker. install_b...
Supplementary Data for: Phase Diagram and Criticality of the Modified Primitive Electrolyte Model in Bulk and Inert and Conducting Confinement
Nov 28, 2025 - PN 3
Stärk, Philipp; Schlaich, Alexander, 2025, "Supplementary Data for: Phase Diagram and Criticality of the Modified Primitive Electrolyte Model in Bulk and Inert and Conducting Confinement", https://doi.org/10.18419/DARUS-5037, DaRUS, V1, UNF:6:2rxz9p/7+PzWplE3Nv/71A== [fileUNF]
Supplementary Data for: Phase Diagram and Criticality of the Modified Primitive Electrolyte Model in Bulk and Inert and Conducting Confinement This data respository contains software code for an implementation of the Wang-Landau (WL) method in LAMMPS, code to "stitch" together free energy profiles from WL runs of sub-spaces of the phase space, simu...
Replication Data for: A Modular Approach for Mesh-Particle Coupling
Nov 26, 2025 - Usability and Sustainability of Simulation Software
Schneider, David, 2025, "Replication Data for: A Modular Approach for Mesh-Particle Coupling", https://doi.org/10.18419/DARUS-5494, DaRUS, V1
This dataset contains software as well as setup and result files to reproduce the numerical experiments in Chapter 7 of my dissertation titled "Flexible and Efficient Data Mapping for Simulation of Coupled Problems". For further instructions on how to run the experiments see the README.md of the dataset.
Supplementary Data for: Static Dielectric Profiles and Coarse-graining Approaches for Water in Graphene Slit Pores: The Crucial Influence of Boundary Conditions in Simulations
Nov 25, 2025 - PN 3
Stärk, Philipp; Stooß, Henrik; Loche, Philip; Bonthuis, Douwe Jan; Netz, Roland; Schlaich, Alexander, 2025, "Supplementary Data for: Static Dielectric Profiles and Coarse-graining Approaches for Water in Graphene Slit Pores: The Crucial Influence of Boundary Conditions in Simulations", https://doi.org/10.18419/DARUS-4317, DaRUS, V1
This repository contains the input scripts and raw data to replicate the results of the main publication.
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