Student Intern: PROTEINS PARAMETRISATION

Siemens Digital Industry Software – Tomorrow with Us!   

Based: The Hague, The Netherlands. 

Siemens Digital Industries Software (DISW) is an innovation leader in automation and digitalization. Closely, collaborating with partners and customers, we care about the digital transformation in the process and discrete industries. With our Digital Enterprise portfolio, we provide and encourage companies of all sizes with an end-to-end set of products, solutions, and services to integrate and digitalize the entire value chain. Substantial optimization for the specific needs of each industry, our outstanding portfolio supports customers to achieve greater efficiency and flexibility. We are constantly adding innovations to its portfolio to integrate groundbreaking future technologies. 

PROTEINS PARAMETRISATION:

The molecular simulation of proteins is a challenging but necessary step in the development of new formulations in both the pharmaceutical and the food and beverage industries. Molecular simulations provide indeed an extremely fast way to study the new formulation's stability at then pH, temperature, pressure and ionic strength conditions of interest (e.g. physiologic conditions, shelf life at room temperature). Given the size of biomolecules, coarse-grained simulations seem the appropriate tool to tackle such problems, however a careful parametrization is required in order to capture the correct behaviour of the system and the changes it undergoes when conditions are changed (e.g. charge state at different pH). Starting from the results obtained with the available Culgi model for proteins, where each aminoacid is represented by one bead, the project aims at performing a bottom up parametrization of the aminoacids, comparing the results with available literature (e.g. titration curves, structural stability, aggregation beahviour). 

Keywords: Material modeling, simulation, molecular chemistry, Culgi software, model verification, workflow testing

Why having your internship at Siemens Software? 

We are an equal opportunity employer and value diversity at our company. We do not discriminate based on race, religion, color, national origin, sex, gender, gender expression, sexual orientation, age, marital status, veteran status, or disability status. 

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