Лаборатория суперкомпьютерных систем Iscalare
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Палюлин Владимир Александрович



Academic Experience

Head of Group for Molecular Design, Department of Chemistry, Moscow State University

Research Interests

Problems of QSAR/QSPR, mathematical chemistry, medicinal chemistry, conformational analysis.

Professional Society

Member of D.I Mendeleev Russian Chemical Society



M ember of International Academy of Mathematical Chemistry (IAMC, elected in 2008).


1st prize of Mendeleev Chemical Society for research in theoretical organic chemistry


Former students and PhD students

> 50 diploma students (Russian equivalent of M.S. degree), 20 PhD students received Ph.D.


Current Research Associates

Currently the group of V.A.Palyulin includes 12 researchers, 3 Ph.D. students and 5 students.



More than 200 papers in the field of mathematical chemistry, QSAR and molecular modeling , medicinal chemistry, conformational analysis, and hundreds of abstracts of presentations at international and Russian conferences.



The main research activity in recent years deals with molecular modelling and QSAR/QSPR studies, mathematical chemistry: molecular modelling of receptors, molecular docking and 3D QSAR, novel approaches in QSAR, inverse problem in QSAR/QSPR, application of neural networks in QSAR, development of methods for lipophilicity computation. Another area of interest deals with the conformational analysis, especially for cyclic molecules: quantitative description of conformations based on puckering parameters. Some of the published papers have rather high impact factor, e.g. the paper on ring puckering is the third most cited paper in J. Phys. Org. Chem.


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