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Lectures on Computational Chemistry, Biochemistry and Medicinal chemistry

Last Updated: Sunday, 03 February 2019

Lectures from the winter school on "Computational Chemistry, Biochemistry and Medicinal chemistry– Methods and Tools" organized by the National Centre for Supercomputing Applications, Bulgaria, 26-29 November, 2018, IICT-BAS, Sofia, Bulgaria.


Case Studies in Drug Design presented by Prof. Irini Doychinova, Medical University - Sofia

π-Hydrogen bonding and properties of aromatic molecules: theory and experiment presented by Prof. Boris Galabov - Sofia University “St. Kl. Ohridski”

DL_FIELD/DL_ANALYSER A force field model setup and analysis tools presented by Dr Chin W Yong, Scientific Computing Department, STFC,Daresbury Laboratory, UK

Cyclodextrins: How effectively can their hydrophobic cavity be hydrated? presented by Prof. Todor Dudev - Sofia University “St. Kl. Ohridski”

Using DL_MESO presented by Dr. Michael Seaton, Computational Chemistry Group, Scientific Computing. Department, STFC Daresbury Laboratory, UK

Particle Dynamic & DL_POLY Part 1 presented by Dr. Ilian Todorov, , STFC Daresbury Laboratory, UK

Particle Dynamic & DL_POLY  Part 2 presented by Dr. Ilian Todorov, STFC Daresbury Laboratory, UK

Factors governing the metal ion selectivity in ion channels: Insights from DFT/CDM calculations presented by Prof. Todor Dudev - Sofia University “St. Kl. Ohridski”

In Silico Methods in Drug Design (In Silico Drug Design, InSiDD) presented by Prof. Ilza Pajeva, - Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences

Biomolecular simulations for more efficient drug delivery presented by Prof. A. Ivanova, Sofia University “St. Kliment Ohridski”

Modeling of metal and metal oxides systems relevant for catalytic applications presented by Dr. Hristiyan A. Aleksandrov, - Sofia University “St. Kl. Ohridski”

Reaction mechanisms in organic chemistry presented by Prof. Sonia Ilieva, Department of Chemistry and Pharmacy, University of Sofia, BG

SIMULATIONS OF METAL-ORGANIC COMPLEXES presented by Dr. Ivelina Georgieva –Institute of General and Inorganic Chemistry - Bulgarian Academy of Science

The Hartree Centre Challenge-led applied research & innovation presented by Dr Ilian Todorov

UK Industrial Innovation via Hartree Centre’s Computational Soft Matter R&D presented by Dr Michael Seaton, , Hartee Centre of Science and Technology Facilities Council


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