MULTISCALE MODELLING OF CHEMICAL REACTIONS IN BIOLOGICAL ENVIRONMENTS. METHODOLOGICAL DEVELOPMENTS AND APPLICATIONS IN EPIGENETICA

Operation co-funded by EU cohesion policy (European Regional Development Fund (ERDF)) under the programme Multi-regional Spain - ERDF (2014ES16RFOP002), managing authority: Subdirección General de Gestión del FEDER, de la Dirección General de Fondos Europeos del Ministerio de Hacienda.. The source names no beneficiary for this operation. Location: Valencia Province (NUTS ES523); Spain. Budget: total eligible expenditure EUR 114,950; EU co-financing EUR 57,475 (co-financing rate 50%), as stated by the source. Runs 2016-01-01 to 2018-12-31. Source: Kohesio, EU cohesion policy projects managed by national and regional authorities (not CORDIS); selected because its summary names quantum technology. Summary from Kohesio (English machine translation by the source): THE GENERAL OBJECTIVE OF THIS PROJECT IS THE DESCRIPTION OF CHEMICAL REACTIONS IN BIOLOGICAL ENVIRONMENTS, SUCH AS PROTEINS, NUCLEIC ACIDS AND AQUEOUS SOLUTIONS, USING COMPUTATIONAL TECHNIQUES. FOR THIS PURPOSE THE THEORIES, METHODS AND TECHNIQUES OF THEORETICAL AND COMPUTATIONAL CHEMISTRY WILL BE DEVELOPED, IMPLEMENTED AND USED. THE NEW ALGORITHMS AND COMPUTATIONAL PROTOCOLS WILL BE EXPLOITED NOT ONLY IN THE UNDERSTANDING OF THE BASES OF COMPLEX BIOLOGICAL PROCESSES, BUT IN THE DESIGN OF NEW BIOCATALYSTS AND MEDICINES WITH APPLICATIONS IN BIOMEDICINE AND BIOTECHNOLOGY. In PARTICULAR, these STUDIES will allow to dilute the mechanisms of reaction of enzymes by including quantum effects with a DINAMIC PERSPECTIVE, and to devise new pharmacological agents that inhibit the activity of enzymes, or new CATALISERS who imitate the efficity and charitable features of NATURAL ENZIMAS. OBJECTIVES OF THE PROJECT TO BE DIVIDED IN FOUR BLOCKS: METHODOLOGICAL DEVELOPMENTS IN MULTISCALE MODELS FOR CHEMICAL REACTIONS; MODELLING OF EPIGENETIC PROCESSES; STUDY OF ENZYME CATALYSED HYDRIDE TRANSFER PROCESSES; AND D) COMPUTATIONAL DESIGN OF NEW BIOCATALYSTS. THESE FOUR BLOCKS ARE INTRICATELY CONNECTED SINCE THE METHODOLOGICAL DEVELOPMENTS OBTAINED IN THE FIRST BLOCK WERE APPLIED TO ACHIEVE THE OBJECTIVES OF THE OTHER THREE BLOCKS. IN PARTICULAR, THE OBJECTIVES OF BLOCK A INCLUDE THREE CATEGORIES: A1, OPTIMISE FREE ENERGY CALCULATIONS IN MULTIDIMENSIONAL PROBLEMS; A2, ADDRESS THE PROBLEM OF REACTION COORDINATES IN CALCULATIONS OF FREE ENERGY FROM COMPLEX SYSTEMS; AND A3, IMPLEMENT ALGORITHMS FOR THE CALCULATION OF THE TUNNEL EFFECT AND DYNAMIC EFFECTS. BLOCK B WILL BE DEDICATED TO THE APPLICATION OF QM/MM METHODS FOR THE STUDY OF DNA METILATION AND DESMETILATION, INCLUDING THE ANALYSIS OF CURRENT INHIBITORS USED AS ANTICANCER DRUGS. THE STUDY OF ENZYME PROCESSES IN WHICH THE STAGE OF CHEMICAL REACTION INVOLVES THE TRANSFER OF HYDRIDE, A FUNDAMENTAL REACTION IN LIVING ORGANISMS, WILL [shortened; the full text is on the Kohesio page]

Original source.

Source: Kohesio (EU cohesion policy projects), European Commission, Directorate-General for Regional and Urban Policy (DG REGIO). Retrieved 2026-10-21. Licence: CC0 1.0 (Cohesion Open Data Platform, dataset 2014-2020 Kohesio projects). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: public domain dedication (CC0 1.0).

AI-assisted summary: The project focuses on modeling chemical reactions in biological environments using computational techniques, co-funded by the EU with a budget of EUR 114,950. It ran from January 2016 to December 2018 in Valencia Province, Spain. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.