Program
The Book of Abstracts is available in PDF.
18 of May, 2016 Hall 218 of Old Building of Chemistry Institute | |||
13.00-18.00 | Round table for International Advisory Committee | ||
19 of May, 2016 Hall 206 of New (Laboratory) Building of Chemistry Institute | |||
8.00-9.00 | Registration | ||
9.00-9.15 | Opening Ceremony | ||
9.15-9.55 | Lecture | A. Tropsha (USA) | Drug repurposing by data mining |
9.55-10.35 | Lecture | J. Gasteiger (Germany) | Learning about Chemical Reactions and the Design of Organic Syntheses |
10.35-11.00 | Coffee - break | ||
11.00-11.40 | Lecture | A. Varnek (France) | Hunting novel antithrombotics: lessons of practical chemoinformatics |
11.40-11.50 | Oral presentation | A. Lin (Russia), O. Klimchuk (France) | Assessment of optimal reaction conditions in reactions of catalytic hydrogenation |
11.50-12.00 | Oral presentation | S. Lushchekina (Russia) | Molecular modeling for understanding complex kinetic processes in cholinesterases |
12.00-14.00 | Lunch | ||
14.00-14.30 | Key-note presentation | H. Senderowitz (Israel) | A reliable computational workflow for the selection of optimal screening libraries |
14.30-15.00 | Key-note presentation | P. Polishchuk (Czech Republic) | Interpretation of QSAR models: past and present |
15.00-15.10 | Oral presentations | T. Makarova (Russia) | Molecular-dynamics study of allostric pathways in bacterial ribosome |
15.10-15.20 | Oral presentation | M. Glavatskikh (Russia) | Predictive models for diiodine basicity scale of halogen bond |
15.20-15.30 | Oral presentation | O. Titov (Russia) | Quadrupole-based correction for halogen bonding description in Autodock-XB scoring function |
15.30-16.00 | Coffee - break | ||
16.00-16.30 | Key-note presentation | G. Marcou (France) | QSAR and GTM study of phenotypic anti-malarial compounds |
16.30-17.00 | Key-note presentation | V. Solov'ev (Russia) | Thermodynamics of hydrogen bonding: from experimental measurements to structure-property modeling |
17.00-17.10 | Oral presentation | Y. Loginova (Russia) | Computer modelling of trisubstituted 3,7-diazabicyclo[3.3.1]nonanes as potent serine proteases inhibitors |
17.10-17.20 | Oral presentation | T. Gimadiev (Russia) | Predicting of reactivity for biorthogonal reactions of sydnones heterocycles with alkynes |
17.20-17.30 | Oral presentation | S. Dzhabieva (Russia) | Prediction of benzotriazole derivatives retention factor using molecular structure descriptors |
17.30-17.40 | Oral presentations | N. Akberova (Russia) | Molecular Dynamics of an anti-DNA antibody Fab-fragment associated with a dsDNA fragment |
17.40-17.50 | Oral presentation | R. Ayupov (Russia) | Analysis of molecular dynamics of SAPHF protein |
20 of May, 2016 Hall 206 of New (Laboratory) Building of Chemistry Institute | |||
9.00-9.40 | Lecture | V. Tsirelson (Russia) | The Atomic and Molecular Interactions: What Can We Learn from Electron Density? |
9.40-10.20 | Lecture | Yu. Ustynyuk (Russia) | Highly selective artificial receptors for the recognition and binding of cations and anions: computer design, synthesis and coordination properties. |
10.20-10.50 | Coffee - break | ||
10.50-11.30 | Lecture | R. Nazmutdinov (Russia) | Molecular modeling of redox-processes at electrochemical interfaces: old problems and new challenges |
11.30-12.00 | Key-note presentation | I. Baskin (Russia) | Exploration of the chemical space of metal binders using generative topographic mapping |
12.00-14.00 | Lunch | ||
14.00-14.40 | Lecture | M. Balakina (Russia) | Self-assembly in design of quadratic nonlinear optical polymer materials |
14.40-15.00 | Key-note presentation | D. Horvath (France) | Conformational Sampling & Docking: State-of-the-art and Challenges |
15.00-15.30 | Key-note presentation | V. Torbeev (France) | Understanding protein function by total chemical synthesis |
15.30-16.00 | Key-note presentation | T. Madzhidov (Russia) | Prediction of tautomerism equilibria: QSAR vs quantum chemistry |
16.00-16.30 | Coffee - break | ||
16.30-16.40 | Oral presentations | T. Salah (Algeria) | Conceptual dft and molecular docking combination for understanding ligand-receptor binding mode |
16.40-16.50 | Oral presentation | S. Shermukhamedov (Russia) | Does nickel segregation occur in bimetallic NiCu nanoparticles ? |
16.50-17.00 | Oral presentation | A. Loginova (Russia) | The reactivity of –O–Au–O– chain structures on the model Au(321) surface: a computational study |
17.00-17.10 | Oral presentation | N. Burmistrova (Russia) | Aromatic amine in design of fluorescent probe based on photoinduced electron transfer |
17.10-17.20 | Oral presentation | N. Nekrasova (Russia) | Quantum chemistry approach to studying of tetrahydroquinolines adsorption under liquid chromatography conditions |
17.20-17.30 | Oral presentations | M. Glagolev (Russia) | Multi-scale simulation of hypercrosslinked polystyrene networks |
17.30-17.40 | Oral presentations | R. Nugmanov (Russia) | Reaction validation and standartization workflow |
17.40-17.50 | Closing ceremony | ||
