My research
All material things around
us (and we
ourselves) consist of
molecules. Molecules consist of atoms, atoms consist of electrons and
atomic nuclei. Behavior of all these small parts of materia is
determined by the fundamental laws of quantum mechanics. For
molecular motion at "normal" conditions, even classical
laws of Newtonian mechanics are valid. By knowing these laws, it is
not difficult to predict what would happens with two atoms taken
separately from the rest of the world. This can be done even with the
help of pen and paper, as it was done before the second half of the
20th century. When the number of atoms in the studied system increases,
calculations on a paper become no longer feasible. Here computers
come to help. With modern computers, it is possible to compute the
force acting on each atom in a system of many thousand atoms, and using
the second law of Newton predict the motion of these atoms and thus
behavior of the whole system. In cases when precision of the
classical mechanics is not satisfactory, laws of quantum mechanics
can be used though these laws require more extensive calculations.
Oppositely, for larger molecular systems, some more simplified
description than the atomistic level can be used. Important is that
if computer simulations use only fundamental laws of quantum,
classical and statistical mechanics, they are able to produce very
accurate and detailed information about the studied molecular system,
information which is often impossible or unacceptable expensive to
extract from an experiment. Also, computer simulations are
indispensable in visualization of molecular motion and in
interpretation of experimental data. It is not surprisingly that the
number of works in the area of computer simulations grows much faster
that the average, and now computer simulations are routinely used
even in the applied research, such as drug design or development of
technological processes.
Because of constantly growing range of applications, further
development of simulation methods, algorithms and software is
necessary to address to appearing demands. This is what my research are
about. 
Methodology 
Applications 

Free energy calculations: Expanded Ensembles Multiscale Modelling: Inverse Monte Carlo Quantum Simulations: Path Integrals Parallel computer algorithms: MDynaMix 

Collaboration, colleagues and coworkers
Pavel VorontsovVelyaminov
Nikolai Korolev
Julia Khalack
CarlJohan Högberg
Nikolai Volkov
Alexei Nikitin