The Laboratory of Chemical Cybernetics was founded in 1966 as a part of the Inorganic Chemistry Division of Chemistry Department, and the Head of the Division, Academician V.I. Spitsyn, was also the leader of the Laboratory. The aims of a new research group were focused on planning of experiments in Chemistry and applications of the mathematical statistics in chemical practice.

In 1973 - 1993 the Laboratory, as a separate structural unit of the Chemistry Department, was supervised by Professor A.M. Evseev. He shifted the main interests of research from planning to modeling experiments in Chemistry, in particular, with the help of computers.

The modern period started in 1993, when the Laboratory was introduced into the Physical Chemistry Division, and Professor A.V. Nemukhin became the Head of the group. Presently, we consider any field of Chemistry interesting for simulations and do not restrict ourselves to any narrow area of applications.

Every year, students graduating from the Chemistry Department perform research projects in our Laboratory and successfully defend their M.Sc. theses.

M.Sc. students graduated from the Laboratory since 1995

 

Year	Name	Topic of M.Sc. thesis
1995	Ozhegova Natalia	Structure and properties of small magnesium and lithium clusters in argon matrices
1996	Firsov Denis	Partial charges on atoms in molecular dynamics of conformational transformations
1996	Togonidze Vitalii	Quantum chemical modeling of structure and vibrational spectra of the aurum thiocomplexes
1997	Moskovsky Alexander	Modeling of structure and spectra of the van der Waals complexes Arn(HF)2 (n=1-20)
1998	Konyukhov Sergei	Theoretical studies of the ligand stabilized clusters with the nucleus PtAun (n=6,7) (supervised also by Prof.Bagatur'yantz A.A.)
1998	Polikarpov Eugenii	Modeling of structure and spectra of the matrix isolated complexes of magnesium with ethylene and carbon dioxide
1999	Meshcheryakov Oleg	Modeling of volatility of the complexes of rare earth elements with organic ligands
2000	Bochenkova (Shabatina) Anastasia	Ab initio calculations of properties and vibrational spectra of molecular clusters
2000	Dobrogorskaya Yana	Quantum chemical modeling of reactions of azodicarbonamide with the zinc finger domains of protein NCp7
2000	Skasyrskaya Ekaterina	Potential energy surfaces for modeling properties of molecular clusters
2001	Vanyushin Alexander	Theoretical study of the products of magnesium reactions with carbon tetrachloride
2002	Rogachev Andrei	Experimental and theoretical studies of the mixed-ligand lantanum complexes (co-supervised by Dr. Kuz'mina N.P. from the Inorganic Chemistry Division)
2003	Rogov Alexander	Modeling the reaction of hydrolysis of peptide bonds by trypsin by using quntum mechanical - molecular mechanical methods
2003	Mishin Yuryi	Parallel algorithm for energy calculations of molecules by the MP2 method and its application for modeling large molecular systems
2004	Epifanovsky Eugenii	Development and implementation of the combined quantum mechanical - molecular mechanical method for modeling properties of molecules including electron correlation effects (co-supervised by Prof. Krylov A. from the University of Southern California)
2004	Dolgova Irina	QM/MM simulations of uniquinone reduction in bacterial photosynthetic reaction centers
2005	Bravaya Ksenia	Modeling catalytic mechanism of sedolisin by QM/MM methods
2005	Shadrina Maria	Modeling hydrolysis reaction of guanosine triphosphate in the p21ras protein
2005	Lushchekina Sofia	Development and parameterization of the continuum model for solvation of organic molecules (co-supervised by Prof. Bazilevsky M.V.  from the L. Ya. Karpov Institute of Physical Chemistyr)
2005	Vanovschi Vitaly	Implementation of the rigid-body molecular dynamics for simulations of biomolecules
2006	Anosova Elena	Modeling hydrolysis reaction of ATP in myosin by the QM/MM method
2006	Golubeva Anna	Modeling hydrolysis reaction of acetylcholine in the active site of acetylcholinesterase
2006	Gurikov Pavel	Modeling proton transfer reactions in excited electronic states
2006	Nevidimov Alexander	Molecular dynamics simulations of active sites of the G-proteins
2007	Akimov Alexei	Molecular dynamics of nanocars (co-supervised by Prof. Kolomeisky A. from the Rice University, Texas, USA)

Ph.D. students graduated from the Chemistry Department of the M. V. Lomonosov Moscow State University, performed research at the Laboratory, and successfully defended their theses:

1999 - Ozhegova Natalia (supervised by Nemukhin A. and Grigorenko B.)
Title: "Modeling Properties of the Trapped Molecules"

2001 - Moskovsky Alexander (supervised by Nemukhin A.)
Title: "Structure Optimization Methods for Molecular Clusters"

2003 - Firsov Denis (supervised by Nemukhin A.)
Title: "Modeling Spectra of Molecular Clusters by Quantum Chemistry and Molecular Dynamics Methods"

2004 - Bochenkova Anastasia (supervised by Nemukhin A.)
Title: "Development of the Combined Quantum Mechanical - Molecular Mechanical Methods"

2004 - Dobrogorskaya Yana (supervised by Nemukhin A.)
Title: "Quantum Chemical Modeling of the Mechanisms of Reactions in Biochemical Systems"

2005 - Rogachev Andrei (supervised by Kuz'mina N. and Nemukhin A.)
Title: "Formation of mixed-ligand complexes on the base of beta-diketonates of lanthanides and neutral ligands"

2006 - Rogov Alexander (supervised by Grigorenko B.)
Title: "Modeling mechanisms of enzymatic hydrolysis reactions by the combined quantum mechanical - molecular mechanical methods"