#### Filter Results:

- Full text PDF available (1)

#### Publication Year

2002

2015

- This year (0)
- Last five years (1)

#### Publication Type

#### Co-author

#### Publication Venue

Learn More

By Monte Carlo simulations, we explored the effect of single mutations on the thermodynamics and kinetics of the folding of a two-dimensional, energetically frustrated, hydrophobic protein model. Phi-Value analysis, corroborated by simulations beginning from given sets of judiciously chosen initial contacts, suggests that the transition state of the model… (More)

- Marco Aurélio A Barbosa, Antônio F Pereira de Araújo
- Physical review. E, Statistical, nonlinear, and…
- 2003

The relevance of inside-outside segregation and chain compaction for the thermodynamics of folding of a hydrophobic protein model is probed by complete enumeration of two-dimensional chains of up to 18 monomers in the square lattice. The exact computation of Z scores for uniquely designed sequences confirms that Z tends to decrease linearly with sigma… (More)

- Marco Aurélio A Barbosa, Leandro G Garcia, Antônio F Pereira de Araújo
- Physical review. E, Statistical, nonlinear, and…
- 2005

Conformational restrictions imposed by hydrogen bond formation during protein folding are investigated by Monte Carlo simulations of a non-native-centric, two-dimensional, hydrophobic model in which the formation of favorable contacts is coupled to an effective reduction in lattice coordination. This scheme is intended to mimic the requirement that polar… (More)

- Marco Aurélio Alves Barbosa, Vera Bohomoletz Henriques
- Physical review. E, Statistical, nonlinear, and…
- 2008

We have reconsidered the Bell-Lavis model of liquid water and investigated its relation to its isotropic version, the antiferromagnetic Blume-Emery-Griffiths model on the triangular lattice. Our study was carried out by means of an exact solution on the sequential Husimi cactus. We show that the ground states of both models share the same topology and that… (More)

- Gustavo M N Fleury, Marco A A Barbosa, Antônio F Pereira de Araújo
- Physical review. E, Statistical, nonlinear, and…
- 2007

We use complete enumeration of self-avoiding chains of up to N=26 monomers in two-dimensional lattices to investigate the effect of alternative implementations of backbone hydrogen bonds on the cooperativity of homopolypeptide collapse. Following a recent study on protein folding models, we use the square lattice with z=3 local conformations per monomer and… (More)

- Marco Aurélio A Barbosa, Fernando Vito Barbosa, Fernando Albuquerque Oliveira
- The Journal of chemical physics
- 2011

We investigate the occurrence of waterlike thermodynamic and dynamic anomalous behavior in a one dimensional lattice gas model. The system thermodynamics is obtained using the transfer matrix technique and anomalies on density and thermodynamic response functions are found. When the hydrogen bond (molecules separated by holes) is more attractive than the… (More)

- Marco A A Barbosa, B Widom
- The Journal of chemical physics
- 2010

We study the molecular correlations in a lattice model of a solution of a low-solubility solute, with emphasis on how the thermodynamics is reflected in the correlation functions. The model is treated in the Bethe-Guggenheim approximation, which is exact on a Bethe lattice (Cayley tree). The solution properties are obtained in the limit of infinite dilution… (More)

- Fernando Barbosa V da Silva, Fernando Albuquerque Oliveira, Marco Aurélio A Barbosa
- The Journal of chemical physics
- 2015

The thermodynamics and kinetics of the one dimensional lattice gas with repulsive interaction are investigated using transfer matrix technique and Monte Carlo simulations. This simple model is shown to exhibit waterlike anomalies in density, thermal expansion coefficient, and self-diffusion. An unified description for the thermodynamic anomalies in this… (More)

- Tiago J Oliveira, Jürgen F Stilck, Marco Aurélio A Barbosa
- Physical review. E, Statistical, nonlinear, and…
- 2010

We study a model of a lattice gas with orientational degrees of freedom which resemble the formation of hydrogen bonds between the molecules. In this model, which is the simplified version of the Henriques-Barbosa model, no distinction is made between donors and acceptors in the bonding arms. We solve the model in the grand-canonical ensemble on a Husimi… (More)

- ‹
- 1
- ›