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