Revolutionary new quantum chemical software for molecular simulations

Projektinformationen

QCLAB

ID Finanzhilfevereinbarung: 767912

DOI 10.3030/767912

Abgeschlossenes Projekt

EK-Unterschriftsdatum 20 April 2017

Startdatum 1 Mai 2017

Enddatum 30 September 2019

Finanziert unter

• INDUSTRIAL LEADERSHIP - Leadership in enabling and industrial technologies - Information and Communication Technologies (ICT)

Gesamtkosten € 1 418 125,00

EU-Beitrag € 985 425,00

Koordiniert durch

STREAMNOVATION SZOFTVERFEJLESZTO KFT
Hungary

Ziel

In the 2000s, the application of quantum chemistry became available to various industries due to the successful findings resulting from years of research. Nowadays several pharmaceuticals are using quantum chemical methods to develop medicine molecules by replacing difficult and expensive tests with simulation techniques, therefore making the development process more efficient, faster and more cost-effective.

Quantum chemical methods require a huge computational demand, which is the biggest difficulty of its spread. According to the latest trend of computer studies the solution for the quantum chemistry calculations is the multi processor Graphic Processing Unit - GPU, which requires special programming models’ adaptation.

The aim of the project is the establishment of a GPU-optimized Gauss based, efficient, parallel quantum chemical integrator module, which could solve one of the speed limitation of quantum chemistry calculations, the calculation of integrals.

With our revolutionary product new R&D fields can be available, moreover pharmaceutical and manufacturing companies could significantly reduce the required time of the market launch, saving hundreds of millions of Euros, helping chemists find the perfect candidate with the perfect features and reducing the chance of molecules’ failing during further phases of the
development. Currently, there is no computer software which has the required capacity.

The complete software will be available as a licensed module for companies, which are seeking general quantum chemical software. With this module they are going to be able to execute specific calculations (e.g.: SCF, DFT, (RI)-MP2, CC, etc.) more efficiently than their competitors.

Wissenschaftliches Gebiet

• medical and health sciences › basic medicine › pharmacology and pharmacy › drug discovery
• engineering and technology › electrical engineering, electronic engineering, information engineering › electronic engineering › computer hardware › computer processors
• natural sciences › computer and information sciences › software › software applications › system software
• natural sciences › chemical sciences › physical chemistry › quantum chemistry
• natural sciences › computer and information sciences › software › software applications › simulation software

Programm/Programme

• H2020-EU.2.1.1. - INDUSTRIAL LEADERSHIP - Leadership in enabling and industrial technologies - Information and Communication Technologies (ICT) Main Programme
• H2020-EU.2.3.1. - Mainstreaming SME support, especially through a dedicated instrument

Thema/Themen

• SMEInst-01-2016-2017 - Open Disruptive Innovation Scheme

Aufforderung zur Vorschlagseinreichung

H2020-SMEInst-2016-2017

Andere Projekte für diesen Aufruf anzeigen

Unterauftrag

H2020-SMEINST-2-2016-2017

Finanzierungsplan

SME-2 - SME instrument phase 2

Koordinator

STREAMNOVATION SZOFTVERFEJLESZTO KFT

• Netto-EU-Beitrag: € 985 425,00
• Adresse: PRATER UTCA 50/A ; 1083 BUDAPEST ; Ungarn
• KMU Die Organisation definierte sich zum Zeitpunkt der Unterzeichnung der Finanzhilfevereinbarung selbst als KMU (Kleine und mittlere Unternehmen). Ja:
  Region
  Közép-Magyarország › Budapest › Budapest
• Region: Közép-Magyarország › Budapest › Budapest
• Aktivitätstyp: Private for-profit entities (excluding Higher or Secondary Education Establishments)
• Gesamtkosten: € 1 418 125,00