Conveners
Computational Chemistry Session 2
- Nenad Vukmirovic (Scientific Computing Laboratory, Institute of Physics Belgrade, University of Belgrade)
Dr
Manthos Papadopoulos
(National Hellenic Research Foundation)
19/10/2012, 12:00
Computational Chemistry
Oral presentation
Design of novel nano-photonic materials
Manthos G. Papadopoulos*, Aggelos Avramopoulos
Institute of Biology, Medicinal Chemistry and Biotechnology, National Hellenic Research Foundation, 48 Vas. Constantinou Ave., Athens 116 35, Greece
*E-mail: mpapad@eie.gr
We have designed or selected a series of derivatives, which have very high linear and nonlinear optical L&(NLO)...
Dr
Emanouil Atanassov
(Institute of Information and Communication Technologies, Bulgarian Academy of Sciences)
19/10/2012, 12:30
Computational Chemistry
Oral presentation
A new class of compounds, the large-ring cyclodextrins (LR-CDs), attracted attention in recent years, and advances were marked in the study of their physicochemical properties in spite of existing difficulties in their synthesis, isolation and purification. Practical applications were also reported of this new class of compounds. Understanding the mechanism of their action requires knowledge...
Branko Drakulic
(Department of Chemistry-IChTM, University of Belgrade)
19/10/2012, 13:00
Computational Chemistry
Oral presentation
The 2-[(carboxymethyl)sulfanyl]-4-oxo-4-arylbutanoic acids (Scheme 1) exert antiproliferative potency and significant selectivity toward human tumor cells in vitro in low micromolar to submicromolar concentrations [1]. In the congeneric set of compounds we observed the regularity between the selectivity and the properties derived from the conformational assemblies of compounds [2]. As the part...
Mr
Ionut Vasile
(IFIN-HH)
19/10/2012, 13:30
Computational Chemistry
Oral presentation
ISyMAB is an integrated framework that provides secured access to a distributed set of molecular dynamics tools for modeling and simulation of large bio-systems using high-performance computing. It relies upon open-source software (such as NAMD, MMTSB tool set, VMD) and in-house developed analysis scripts, which are made available through a
user-friendly graphical interface.
ISyMAB brings...
Mr
Cvijetić Ilija N.
(Innovation Center of the Faculty of Chemistry, University of Belgrade, Studentski Trg 12-16, Belgrade)
19/10/2012, 14:00
Computational Chemistry
Oral presentation
Acetylation and deacetylation of histone is an important mechanism to regulate the DNA expression. Two main classes of enzymes catalyze this regulatory mechanism: histone acetyltransferase (HAT) and histone deacetylase (HDAC). HDACs are involved in signal transduction, cell growth and cancer [1]. We report the results of the preliminary ligand-based virtual screening in the search of the novel...
