Molecular Computational Modelling in the Context of Safe and Sustainability-by-Design Strategy

Dear Colleagues,

The safe and sustainability-by-design strategy (SSbD) is one of the most important topics in the context of the European Green Deal. The SSbD is supported by the Chemicals Strategy for Sustainability (CSS) and is fully described in Communication from the Commission to the European Parliament, the Council, the European Economic and Social Committee, and the Committee of the Regions. Chemicals Strategy for Sustainability Towards a Toxic-Free Environment, COM (2020) 66. The strategy of SbD identified a number of actions to reduce negative impacts on human health and the environment associated with chemicals, materials, products, and services commercialized or introduced onto the EU market. In particular, the ambition of the CSS is to phase out the most harmful substances and substitute, as far as possible, all other substances of concern, otherwise minimize their use and track them. Taking into account time-consuming and expensive experimental study, this objective requires novel faster, and cheaper approaches to analyzing and comparing, across all life cycle stages, effects, releases, and emissions for specific chemicals, materials, products, and services, and move towards zero-pollution for air, water, soil, and biota. The SSbD framework aims to support the design and development of safe and sustainable chemicals and materials with research and innovation activities. In this context this special issue is dedicated to the molecular computational modelling supporting SSbD strategy, which includes both physic-based (materials modeling and molecular study) and data-base (chemoinformatic design).

Dr. Alicja Mikołajczyk
Guest Editor

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• molecular informatics
• molecular computational modelling
• materials modeling
• molecular study
• chemoinformatic design