A5007133901- Protein Structure and Dynamics
- Ion channel regulation and function
- Cardiac electrophysiology and arrhythmias
- Image Retrieval and Classification Techniques
- Algorithms and Data Compression
- Advanced Data Compression Techniques
- Libraries and Information Services
- Computational Drug Discovery Methods
- Spectroscopy and Quantum Chemical Studies
- Enzyme Structure and Function
- Receptor Mechanisms and Signaling
- Neuroscience and Neural Engineering
- Click Chemistry and Applications
- Carbon Nanotubes in Composites
- Research Data Management Practices
- Distributed and Parallel Computing Systems
- Photonic Crystals and Applications
- Semantic Web and Ontologies
- Neural Networks and Applications
- Library Science and Information Systems
- Parallel Computing and Optimization Techniques
- Bioinformatics and Genomic Networks
- Remote Sensing in Agriculture
- Advanced Data Storage Technologies
- Scientific Computing and Data Management
Karlsruhe Institute of Technology
2010-2023
The purity of single-walled carbon nanotubes (SWNTs) is a key parameter for their integration in electronic, optoelectronic and photonic devices. Samples pristine SWNTs are inhomogeneous terms electric behavior diameter contain variety amorphous catalyst residues. To obtain high performance devices, purification required. Conjugated polymers have emerged as efficient solubilizing sorting agents small (HiPco tubes, 0.7 nm<Ø<1.1 nm). Nevertheless, reports on able to efficiently sort large with...
Abstract The computational effort of biomolecular simulations can be significantly reduced by means implicit solvent models in which the energy generally contains a correction depending on surface area and/or volume molecule. In this article, we present simple derivation exact, easy‐to‐use analytical formulas for these quantities and their derivatives with respect to atomic coordinates. addition, provide an efficient, linear‐scaling algorithm construction power diagram required practical...
Molecular simulation methods have increasingly contributed to our understanding of molecular and nanoscale systems. However, the family Monte Carlo techniques has taken a backseat dynamics based methods, which is also reflected in number available packages. Here, we report development generic, versatile package for stochastic simulations demonstrate its application protein conformational change, protein-protein association, small-molecule docking, growth clusters organic molecules....
Abstract The relevance of receptor conformational change during ligand binding is well documented for many pharmaceutically relevant receptors, but still not fully accounted in silico docking methods. While there has been significant progress treatment side chain flexibility sampling backbone remains challenging because the space expands dramatically and scoring function must balance protein–protein protein–ligand contributions. Here, we investigate an efficient multistage reconstruction...
Abstract The basic modules for materials research are systems the design, synthesis, preparation, analysis, and application of systems. To be efficient produce findable, accessible, interoperable, reusable (FAIR) data, state‐of‐the‐art needs to consider integration data management (RDM) workflows and, in end, implementation process automation concepts all parts main modules. Here, methods RDM academia described a perspective on future digitalized molecular material is given. different...
The transition matrix, frequently abbreviated as T-matrix, contains the complete information in a linear approximation of how spatially localized object scatters an incident field. T-matrix is used to study scattering response isolated and describes optical complex photonic materials made from ensembles individual objects. T-matrices certain common structures, potentially, have been repeatedly calculated all over world again again. This not necessary constitutes major challenge for various...
One of the scientific communities that generate largest amounts data today are climate sciences. New models enable model integration at unprecedented resolution, simulating decades and centuries change, including many complex interactions in Earth system, under different scenarios. Previously, CPU intensive numerical integration's used to be bottleneck. Nowadays, limited storage space ever increasing output is bigger challenge. The number variables stored for post-processing analysis has...
Many small-molecule drugs work by binding specifically to a target protein in the cell. It is known for over century that both ligand and receptor change their conformation association process, which called induced-fit effect. Ligand conformational routinely treated methods in-silico drug discovery, because typical molecules have seldom more than 100 atoms. The flexibility of proteins, often 10000 atoms, much harder treat was therefore neglected most high-speed docking methods, limiting...
In 2554 User Storys wurden die Aussagen von 779 Forschenden zu ihren Bedarf beim Umgang mit Forschungsdaten zusammengefasst. Der zugehorige Projektabschlussbericht fasst diese Einzelaussagen in durch Daten quantifizierbaren Themen zusammen.
The increase in compute power and development of sophisticated simulation models with higher resolution output triggers a need for compression algorithms scientific data. Several are currently under development. Most these using prediction-based algorithms, where each value is predicted the residual between prediction true saved on disk. Currently there two established forms calculation: Exclusive-or numerical difference. In this paper we will summarize both techniques show their strengths...
Das Poster stellt die Tatigkeiten und Entwicklung der baden-wurttembergischen Landesprojekte bwFDM-Info I II vor sowie Plane fur das kunftige Projekt bw2FDM. Ziel des Projekts war es, freies Material zum Forschungsdatenmanagement Forschende auf einem Informationsportal zur Verfugung zu stellen. Sie sollten sich forschungsdaten.info uber informieren an Best Practices orientieren konnen. Angebot stutzte dabei den im Landesprojekt bwFDM-Communities identifizierten Bedarfen. Im...