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QCLAB SIGNED

Revolutionary new quantum chemical software for molecular simulations

Total Cost €

EC-Contrib. €

Partnership

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Outcomes and
results

QCLAB project word cloud

Explore the words cloud of the QCLAB project. It provides you a very rough idea of what is the project "QCLAB" about.

market optimized time difficulty chance helping pharmaceutical biggest establishment became pharmaceuticals ri gpu medicine saving reduce techniques difficult complete integrals chemists expensive solution computational manufacturing successful euros reducing cc nowadays industries tests revolutionary integrator replacing launch chemical ing quantum efficient scf huge execute graphic millions module candidate chemistry speed computer models significantly companies faster seeking capacity latest perfect molecules processor parallel failing limitation phases mp2 calculations trend spread software hundreds programming gauss calculation dft competitors special 2000s demand licensed simulation

Project "QCLAB" data sheet

The following table provides information about the project.

Coordinator	STREAMNOVATION SZOFTVERFEJLESZTO KFT Organization address address: PRATER UTCA 50/A city: BUDAPEST postcode: 1083 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.
Coordinator Country	Hungary [HU]
Project website	http://brianqc.com/grant-acknowledgement
Total cost	1˙418˙125 €
EC max contribution	985˙425 € (69%)
Programme	1. H2020-EU.2.1.1. (INDUSTRIAL LEADERSHIP - Leadership in enabling and industrial technologies - Information and Communication Technologies (ICT)) 2. H2020-EU.2.3.1. (Mainstreaming SME support, especially through a dedicated instrument)
Code Call	H2020-SMEINST-2-2016-2017
Funding Scheme	SME-2
Starting year	2017
Duration (year-month-day)	from 2017-05-01 to 2019-04-30

Partnership

Take a look of project's partnership.

#	participants	country	role	EC contrib. [€]
1	STREAMNOVATION SZOFTVERFEJLESZTO KFT STREAMNOVATION SZOFTVERFEJLESZTO KFT Organization address address: PRATER UTCA 50/A city: BUDAPEST postcode: 1083 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	HU (BUDAPEST)	coordinator	985˙425.00

Map

Project objective

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.

Deliverables

List of deliverables.
Professional project management	Documents, reports	2020-02-13 13:45:11
Graphical User Interface	Documents, reports	2020-02-13 13:45:09
Software licence	Documents, reports	2020-02-13 13:45:08
User manual	Documents, reports	2020-02-07 15:49:43
Dissemination, public demonstrations and web publicity	Websites, patent fillings, videos etc.	2020-02-07 12:43:33
Testing by early adopters	Documents, reports	2020-02-07 15:49:44
Project management and coordination	Documents, reports	2020-02-07 15:49:36
Hardware and software performance tests	Documents, reports	2019-05-31 10:20:34
Functional testing	Demonstrators, pilots, prototypes	2019-05-31 10:23:08
Installer package setup	Other	2019-05-31 10:20:21

Take a look to the deliverables list in detail: detailed list of QCLAB deliverables.

Publications

List of publications.
year	authors and title	journal	last update
2018	Tornai, Gabor Janos; Ladjanszki, Istvan; Rak, Adam; Kis, Gergely; Cserey, GyÃ¶rgy Calculation of quantum chemical two-electron integrals by applying compiler technology on GPU published pages: submitted to the, ISSN: 1549-9618, DOI:	Journal of Chemical Theory and Computation submitted to the journal	2019-06-11
2017	IstvÃ¡n LadjÃ¡nszki, ÃdÃ¡m RÃ¡k, Gergely Kis, GÃ¡bor JÃ¡nos Tornai, Zhengting Gan and GyÃ¶rgy Cserey BrianQC module for Q-Chem 5.0: GPU-cloud based, high angular momentum integrator published pages: , ISSN: , DOI:		2019-06-11

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The information about "QCLAB" are provided by the European Opendata Portal: CORDIS opendata.