Abstracts Keynote & Plenary

The nonlinear dynamical interactions among the endogenous agents can generate many locally stable
states with obvious or non-obvious biological functions. The endogenous network may stay in any of
such stable state for a considerably long time. In this manner the endogenous network is able to
autonomously decide its operational functioning state. Some states may be normal, such as cell growth,
apoptosis, arresting, etc. Others may be abnormal, such as growth with elevated immune response and
high energy consumption, likely the signature of cancer, or of still useful functions to deal with
occasional stressful situations. The stochasticity may accidentally cause a transition from one stable
state to another. If with a given condition the endogenous network is in a state not optimized for the
interest of whole organism, the organism is ‘sick’, though this state might be ‘normal’ under other
conditions. Through the identifying agents of this endogenous network, the delineating of its wiring
rules among endogenous agents, and the elucidating its global dynamical properties, a systems
understanding of both normal and abnormal behaviors on how a tissue functions may be reached.
PL-003
Density-functional calculations for large systems: can GGA functionals be competitive with
hybrid functionals?
damo 1
and Pietro Cortona 2
Vincent Tognetti
UMR 7575, Ecole Nationale Supérieure de
0, Ecole Centrale Paris,
and RevTCA, belonging to the
1
, Carlo A
1.Laboratoire d’Electrochimie et de Chimie Analytique,
Chimie de Paris, 11 rue P. et M. Curie, F-75231 Paris Cedex 05, France.
2.Laboratoire Structure, Propriété et Modélisation des Solides, UMR 858
Grande Voie des Vignes, F-92295 Châtenay-Malabry, France.
Two recently proposed correlation functionals, TCA
generalized-gradient approximation (GGA) class, are briefly presented and their performances are
discussed. The emphasis is put on the comparison with hybrid functionals, which are often the
preferred ones for applications to molecular (but not to solid-state) systems. We show that the TCA and
RevTCA performances are not far from those of hybrid functionals such as B3LYP or PBE0 when
standard tests are performed and can be even better when less standard systems are considered. This is
particularly interesting in view of applications to nano-scale systems or systems of biological interest,
and, in general, in all the cases where the computer time requirements become an important constraint.
lar modeling and structural and biocatalytic properties of biogene amines
kov 1,2
Keywords: Density-functional theory; correlation functionals; GGA functionals; hybrid functionals;
atomization energies; activation energies for chemical reaction; hydrogen bond
PL-004
Biomolecu
(patophysiology)
Alexander V. Glush
1Odessa University, P.O.Box
24a, Odessa-9, SE, 65009, Ukraine
2Russian Academy Sciences, Troitsk, Moscow reg., 142090, Russia
E-mail: glushkov@paco.net Paper is devoted to the Monte-Carlo
computational studying the structural, and spectro
properties for the biomolecules, in particular, biogene amines: serotonine (ST), histamine (HM), γ-amino oil acid (AC) a
laser and neutron capture action on the indicated properties of studied molecules. The ST (or 5-hydroxitriptamine, 5-H
produced by means of the hydroxciliration of essencial amine acid of the triptophane [1]. ST influences mainly in a place
of
its appearance and calls for blood vessel narrowing in places of the trombocites decay. Probably,
serotonine ST is the mediator for transition of the nervous pulses in some branch of the brain. HM