Computational Characterisation of Mesogenes Containing Carbohydrate- and Cyclitol-Based Building Blocks

This work summarises different approaches to investigate carbohydrate-based liquid crystals by means of computer simulations. Liquid crystals play an important role in various use cases like display technology, nanosciences, pharmacology and cosmetics. Sugar-based mesogens exhibit, beside their biodegradability and structural diversity, interesting mesophases. The relations between molecular properties and supramolecular phase structures in sugar mesogens are not yet sufficiently understood and predictions of structure-property-relationships are often not yet possible. Especially, the influence of hydrogen bond networks is of major importance and has not been investigated for thermotropic liquid crystals with computational chemistry methods. Two model systems will be introduced and experiments and results presented to reproduce experimentally derived data. The influence of polar moieties will be explained and the effect of enantiopure as well as racemic mixtures of liquid crytal systems on the phase formation elucidated

Standards-based metadata management for molecular simulations

State-of-the-art research in a variety of natural sciences depends heavily on methods of computational chemistry, for example, the calculation of the properties of materials, proteins, catalysts, and drugs. Applications providing such methods require a lot of expertise to handle their complexity and the usage of high-performance computing. The MoSGrid (molecular simulation grid) infrastructure relieves this burden from scientists by providing a science gateway, which eases access to and usage of computational chemistry applications. One of its cornerstones is the molecular simulations markup language (MSML), an extension of the chemical markup language. MSML abstracts all chemical as well as computational aspects of simulations. An application and its results can be described with common semantics. Using such application, independent descriptions users can easily switch between different applications or compare them. This paper introduces MSML, its integration into a science gateway, and its usage for molecular dynamics, quantum chemistry, and protein docking

The MoSGrid Science Gateway - A Complete Solution for Molecular Simulations

The MoSGrid portal offers an approach to carry out high-quality molecular simulations on distributed compute infrastructures to scientists with all kinds of background and experience levels. A user-friendly Web interface guarantees the ease-of-use of modern chemical simulation applications well established in the field. The usage of well-defined workflows annotated with metadata largely improves the reproducibility of simulations in the sense of good lab practice. The MoSGrid science gateway supports applications in the domains quantum chemistry (QC), molecular dynamics (MD), and docking. This paper presents the open-source MoSGrid architecture as well as lessons learned from its design

The MoSGrid science gateway : a complete solution for molecular simulations

The MoSGrid portal offers an approach to carry out high-quality molecular simulations on distributed compute infrastructures to scientists with all kinds of background and experience levels. A user-friendly Web interface guarantees the ease-of-use of modern chemical simulation applications well established in the field. The usage of well-defined workflows annotated with metadata largely improves the reproducibility of simulations in the sense of good lab practice. The MoSGrid science gateway supports applications in the domains quantum chemistry (QC), molecular dynamics (MD), and docking. This paper presents the open-source MoSGrid architecture as well as lessons learned from its design