Panagiotis D. Kolokathis, PhD, is a computational scientist who graduated from the Chemical Engineering School of National Technical University of Athens (NTUA). He holds a Master's Degree in Quality Management and Technology and a PhD in the field of material science and engineering. After completing his studies, he worked for 5 years as a postdoctoral researcher at NTUA in collaboration with Fahrenheit GmbH, Fraunhofer ISE, and the University of Leipzig on the development of next-generation solar cooling adsorbers. He then worked as a R&D plastics’ engineer at Lalizas SA before joining NovaMechanics as a computational scientist. Kolokathis' research interests focus on density functional theory, statistical mechanics, atomistic and coarse-grained simulations, transition state theory, computational fluid dynamics, Lagrangian Dynamics, Rietveld refinement, machine learning, design of experiments, and invention of new scientific algorithms/methodologies. He has expertise in simulations of Nanoporous Materials. Some of his notable accomplishments include identifying and determining the hydrated ALPO-5 structure for the first time, providing an analytical solution for the Master Equation for calculating the diffusion coefficient inside periodic materials, and conceiving and developing the KoBra software. He speaks Greek, English, French, and German.
OpenTox Summer School 2024
Materials’ Toxicity Investigation using the freely accessible tools of Enalos Cloud Platform
Τhe rapid increase in the development of new materials which have already been used in many applications has created a high interest about their toxicity. Because of the high cost of experimental investigation of material toxicity and ethical issues such as animal testing, a computational approach in the investigation of toxicity is preferred in many cases. Enalos Cloud Platform contains a wide range of tools which can be integrated to predict with accuracy the toxicity of materials and facilitate the investigation of the toxicity. The following Enalos Cloud Platform tools will be presented with a hands- on session:
- Nanotube Construct (http://www.enaloscloud.novamechanics.com/diagonal/nanotube/) which is a tool for the digital construction of energy minimized nanotubes of single layer materials (e.g., graphene, graphane, α-graphyne, β-graphyne, γ-graphyne, graphidiyne (6,6,6), bilayer silica oxide, haeckelite, silicene, boron nitride, germanene, molybdene disulfide and tungsten disulfide) for different rollling directions and calculation of their atomic descriptors and their stability compared to the corresponding nanosheets materials.
- UANanoDock (http://www.enaloscloud.novamechanics.com/compsafenano/uananodock/) which is a tool for the investigation of the sorption of proteins on a spherical nanoparticle surface at different pH where the proteins can be downloaded in a PDB format from the Open Protein Data Bank
- Easy-MODA (https://www.enaloscloud.novamechanics.com/insight/moda/) which is a tool for the assisted generation of standardised reports for multiscale models as these have been proposed by the CEN Workshop Agreement (CWA 17284:2018) and registration of these reports in a database to be retrievable.
- SafeNanoscope (https://www.enaloscloud.novamechanics.com/sabydoma/safenanoscope/) which includes a random forest model for the prediction of the adverse effects class (against HepaRG cell line) of Ag, TiO2 and CuO nanoparticles (NPs) based on their properties in atomistic level.
- NanoPharos database (https://db.nanopharos.eu/Queries/Datasets.zul) as a database where curated and enriched datasets are hosted.