QMCUBE: A UNIVERSAL PLATFORM FOR MULTISCALE SIMULATIONS IN BIOLOGICAL SYSTEMS. SIMULATING ENZYME PROCESSES UNDER STANDARD AND NON-STANDARD CONDITIONS

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 101,640; EU co-financing EUR 50,820 (co-financing rate 50%), as stated by the source. Runs 2019-01-01 to 2021-12-31. 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 PRESENT PROJECT IS DEVOTED TO THE DESCRIPTION OF CHEMICAL REACTIONS IN BIOLOGICAL ENVIRONMENTS USING MULTISCALE METHODS. THESE KIND OF METHODS COMBINE DIFFERENT DEGREES OF DETAIL IN THE DESCRIPTION OF COMPLEX SYSTEM, FOCUSING THE EFFORTS IN THOSE REGIONS WHERE CHEMICAL TRANSFORMATION ARE TAKING PLACE. THESE METHODS HAVE DEMONSTRATED TO BE USEFUL TO GET A DEEP UNDERSTANDING OF BIOLOGICAL PROCESSES, PROVIDING ATOMISTIC DETAILS THAT CAN BE USED NOT ONLY TO IMPROVE THE BASIC KNOWLEDGE OF THE PROCESSES UNDER STUDY BUT ALSO TO GUIDE PRACTICAL APPLICATIONS IN THE FIELD OF BIOMEDICINE OR BIOTECHNOLOGY. THE MAIN GOAL OF THE PRESENT PROJECT IS THE DEVELOPMENT OF A UNIVERSAL SIMULATION PLATFORM THAT WILL ALLOW THE INTEGRATION OF DIFFERENT QUANTUM MECHANICAL AND MOLECULAR MECHANICAL CODES IN A USER-FRIENDLY MODEL. FOR THIS PURPOSE, THEORIES, METHODS AND TECHNIQUES OF THE THEORETICAL AND COMPUTATIONAL CHEMISTRY WILL BE DEVELOPED, IMPLEMENTED AND USED. THE NEW COMPUTATIONAL ALGORITHMS AND PROTOCOLS WILL BE USEFUL TO ELUCIDATE ENZYMATIC REACTION MECHANISMS, INCLUDING FUNDAMENTAL NEW QUANTUM AND DYNAMICAL PERSPECTIVES, AND TO DESIGN NEW PHARMACOLOGICAL AGENTS TO INHIBIT ENZYME ACTIVITY, OR NEW CATALYSTS MIMICKING THE CATALYTIC EFFICIENCY AND FEATURES OF NATURAL ENZYMES. THE SPECIFIC OBJECTIVES OF THE PROJECTS HAVE BEEN GROUPED IF FIVE WORK PACKAGES (WP): A) DEVELOPMENT OF THE QMCUBE PLATFORM B) THE PEPTIDE BOND; C) ENZYME CATALYZED H-TRANSFER PROCESSES; D) DESIGN OF ENZYME INHIBITORS AND E) COMPUTATIONAL DESIGN OF NEW BIOCATALYSTS. THESE FIVE BLOCKS ARE INTRINSICALLY CONNECTED SINCE THE METHODOLOGICAL DEVELOPMENTS OBTAINED IN THE FIRST BLOCK WILL BE APPLIED TO REACH THE OBJECTIVES OF THE OTHER FOUR BLOCKS. FOR THAT REASON, DIFFERENT RELEASES OF THE QMCUBE CODE WILL BE AVAILABLE, NOT ONLY FOR THE RESEARCH TEAMS BUT ALSO FOR THE SCIENTIFIC COMMUNITY, DURING THE THREE YEARS OF THE PROJECT. WP B INCLUDES TWO DIFFERENT CATEGORIES: PEPTIDE BOND BREAKING CATALYZED BY CYSTEINE [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: QMCUBE is a project focused on simulating enzyme processes in biological systems using multiscale methods. It is co-funded by the EU with a budget of EUR 101,640, running from January 2019 to December 2021 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.