28 FRANCISCO GÓMEZ Theoretical Studies of Copper-Catalyzed Suzuki-Miyaura Cross-Coupling 29 NATÀLIA DE MOYA Identifying new compounds for the selective activation of the Bax protein 30 IRENE CUXART Modeling Bifidobacterium bifidum’s lacto-N-biosidase by means of Molecular Dynamics 31 MARC ALSINA Time optimal control of molecular spin qudits 1 2 3

13 FRANCISCO JAVIER HERMOSO Computer-aided drug design of hemagglutinin fusion peptide inhibitors 14 GENÍS LLEOPART How graphenic are graphynes? Evidence for low-lying correlated gapped states in graphynes 15 Mª NURIA PERALTA A step forward in Drug Design: Applying Markov State Models with Fragment dissolved Molecular Dynamics 16 MAURICIO REGALADO Spintronic devices based on hofmann-type clathrate […]

1 ANDREU AVEL·LI Global optimization and thermodynamic phase diagrams of IryOx particles 2 RICCARDO FARRIS The NanoParticleLibrary: a python package for computational studies of nanoalloys 3 JON E. QUINLIVAN Development of a grand canonical avolutionary algorithm 4 DIEGO ONTIVEROS MXenes as Photocatalytic Materials for Water Splitting 5 RAMÓN SANTIAGO HERRERA Artificial blood clots fabrication in […]

PROGRAM Tuesday 19th 13:00-15:00 Networking Lunch 15:00-15:15 Welcome by Eliseo Ruiz 15:15-16:15 Talk by David Glowacki“Interactive molecular dynamics in virtual reality using real-time cloud computing“ 16:15-17:15 Talk by Martina Maritan, Ph.D. (Nanome)“A virtual and mixed reality platform for molecular design & drug discovery“ 17:15-17:45 Coffee Break 17:45-18:45 Talk by Chido Mpamhanga, Ph.D. (Nanome)“How Nanome found […]

The revolution Virtual Reality has brought to Computational Chemistry. REGISTRATION PROGRAM Augmented reality and virtual reality are very useful tools in the chemical world because they allow to explore the atomic and molecular environment in an inmersive way. In the last years, thanks to the technical advances and the computing power of the newer computers, […]

A COURSE IN COMPUTATIONAL CHEMISTRY The course is intended to broaden the vision of the potentials of computing in the research and development of new drugs, new materials or new compounds.The course takes place for a whole week and is mainly addressed to Chemistry, Biology, Pharmacy and Chemical Engineering students.  Organizers: Prof. Sergio Madurga and […]

AN COURSE IN COMPUTATIONAL CHEMISTRY  The main goal of this course is to initiate science undergraduate students in the possibilities of Computational Chemistry. The course takes place for a whole week and is mainly addressed to Chemistry, Biology, Pharmacy and Chemical Engineering students, which have preferably already attended the Physical Chemistry (II) Course, according to the […]

Grants to start the research with the IQTC MODALITIES A and B A) Master’s degree Grant The 2022 call for A fellowships will be announced soon. B) Postmaster Grant The IQTC offers grants for students that fulfill the requirement to pursue Ph.D. studies. The aim of the grant is to continue the research project after […]

We have opened the registration for the summer courses we organize annually on Molecular Modelling. For program details and registration, please click on the following links: Molecular Modelling: biomolecules and drug design 2022 Computational Modelling: from Molecules to Materials 2022

AN INTRODUCTORY COURSE IN COMPUTATIONAL CHEMISTRY  The main goal of this course is to initiate science undergraduate students in the possibilities of Computational Chemistry. The course takes place for a whole week and is mainly addressed to Chemistry, Biology, Pharmacy and Chemical Engineering students, which have preferably already attended the Physical Chemistry (II) Course, according to […]