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The Modeling & Design of Molecular Materials 2020 (MDMM 2020) conference is an interdisciplinary meeting that will be devoted to the various aspects of conceiving materials with pre-defined properties. The key term is “molecular material” which in the context of the conference means drugs and drug carriers (focused on cancer), catalysts with emphasis on photocatalysts (e.g. solar energy conversion) or theozymes (theoretically designed biocatalysts), materials for hydrogen storage (green fuel), conductive polymers (e.g. electronics, biosensors), etc. Nowadays, computer modeling seems to be a crucial step for the rational design of materials with demanded properties. Thus, during this prospective event we hope to gather specialists who develop computational methods useful in the computer-aided design of materials as well as those who employ molecular modeling at the very early stage of their projects and for whom computational approach leads eventually to practical solutions.