A Model Coupling Vibrational and Rotational Motion for the DNA Molecule

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

A General Solution of the Fokker-Planck Equation

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Stability of breathers in simple mechanical models for DNA

This work studies through the Floquet theory the stability of breathers generated by the anti-continuous limit. We used the Peyrard-Bishop model for DNA and two kinds of nonlinear potential: the Morse potential and a potential with a hump. The comparison of their stability was done in function of the coupling parameter. We also investigate the dynamic behaviour of the system in stable and unstable regions. Qualitatively, the dynamic of mobile breathers resembles DNA.

Thermodynamic analysis of a non linear lattice

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Parameters describing the H bond in DNA

We analyze the parameters present in the Morse potential and van Zandt potential to describe the hydrogen bonds in DNA using the quasicontinuum model applied to the low-frequency vibrational modes. © 1991 The American Physical Society.

Estudo da dinâmica do modelo de Peyrard-Bishop não homogêneo para o DNA

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Estudos de confinamento quântico em ligações de hidrogênio

Pós-graduação em Biofísica Molecular - IBILCE

O potêncial de poço duplo e a molécula de amônia

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Modelo dinâmico e estatístico aplicado a transição de fase

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Modelo vibro-rotacional para a molécula de DNA

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Controle de dissociação molecular com ferramentas de dinâmica não linear

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Quantum confinement in hydrogen bond

In this work, the quantum confinement effect is proposed as the cause of the displacement of the vibrational spectrum of molecular groups that involve hydrogen bonds. In this approach, the hydrogen bond imposes a space barrier to hydrogen and constrains its oscillatory motion. We studied the vibrational transitions through the Morse potential, for the NH and OH molecular groups inside macromolecules in situation of confinement (when hydrogen bonding is formed) and nonconfinement (when there is no hydrogen bonding). The energies were obtained through the variational method with the trial wave functions obtained from supersymmetric quantum mechanics formalism. The results indicate that it is possible to distinguish the emission peaks related to the existence of the hydrogen bonds. These analytical results were satisfactorily compared with experimental results obtained from infrared spectroscopy. (c) 2015 Wiley Periodicals, Inc.

Controle de fotoassociação caótica com campos externos

The objective of the present work was to study the control of the dynamics of diatomic heteronuclear molecules interacting with electric fields created by lasers. Specifically in this work, the molecular photoassociation phenomenon will be analyzed. At this phenomenon, the atom's relative movement is described by a particle that moves in a morse potential well under the influence of an external time dependant force related to the external field. Based on the optimum control theory (OCT), it is presented at the present work laser pulses that alternate a given initial molecular state to a desirable end state, wich in this work was represented by the minimization of a cost functional that indicates how close. To do so, a computational sistem know as Genetic Algorithm (GA) was developed that can be characterizes as an extremelly eficient technique capable of scanning the solutions space and find results close to the optimum solutions

The generator coordinate method for a reaction coordinate coupled to a harmonic oscillator bath

This paper investigates the usefulness of the generator coordinate method (GCM) for treating the dynamics of a reaction coordinate coupled to a bath of harmonic degrees of freedom. Models for the unimolecular dissociation and isomerization process (proton transfer) are analyzed. The GCM results, presented in analytical form, provide a very good description and are compared to other methods Like the basis set method and multiconfiguration time dependent self-consistent field. (C) 1998 American Institute of Physics. [S0021-9606(98)50934-8].