HP-SEE User Forum 2012, Belgrade

Session

Computational Chemistry Session 1

19 Oct 2012, 10:30

National Library of Serbia

Conveners

Computational Chemistry Session 1

• Aneta Karaivanova (IICT-BAS)

Contribution list Timetable

16. Dynamics of uninhibited and covalently inhibited cysteine protease on non-physiological pH

Mr Branko J. Drakulić (Department of Chemistry-IChTM, University of Belgrade, Njegoševa 12, Belgrade, Serbia)

19/10/2012, 10:30

Computational Chemistry

Oral presentation

Cysteine proteases involved in degradation of proteins, widespread in plants, parasites and vertebrates, are an important medicinal chemistry target implicated in the diseases ranging from immunological processes to cancer. Due to conserved cysteine residue in their active site, unsaturated ketones and their analogs represent one of the major chemotypes used for inhibitors design [1]. In this...

10. Development of o Hybrid Statistical Physics – Quantum Mechanical Methodology for Computer Simulations of Condensed Phases and its Implementation on High-Performance Computing Systems

Prof. Ljupco Pejov (Institute of Chemistry, Faculty of Science, Skopje, Macedonia)

19/10/2012, 11:00

Computational Chemistry

Oral presentation

A hybrid, complex statistical mechanics – quantum mechanical approach which enables exact computational modeling of condensed phases at finite temperatures has been developed and implemented on high-performance computing systems. The computational approach is robust and inherently sequential. First, the studied physico-chemical system is modeled by a statistical physics approach, either Monte...