The energy landscape for solvent dynamics in electron transfer reactions: A minimalist model

Energy fluctuations of a solute molecule embedded in a polar solvent are investigated to depict the energy landscape for solvation dynamics. The system is modeled by a charged molecule surrounded by two layers of solvent dipolar molecules with simple rotational dynamics. Individual solvent molecules are treated as simple dipoles that can point toward or away from the central charge (Ising spins). Single-spin-flip Monte Carlo kinetics simulations are carried out in a two-dimensional lattice for different central charges, radii of outer shell, and temperatures. By analyzing the density of states as a function of energy and temperatures, we have determined the existence of multiple freezing transitions. Each of them can be associated with the freezing of a different layer of the solvent. (C) 2002 American Institute of Physics.

Topography of funneled landscapes determines the thermodynamics and kinetics of protein folding

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

Analyzing the effect of homogeneous frustration in protein folding

The energy landscape theory has been an invaluable theoretical framework in the understanding of biological processes such as protein folding, oligomerization, and functional transitions. According to the theory, the energy landscape of protein folding is funneled toward the native state, a conformational state that is consistent with the principle of minimal frustration. It has been accepted that real proteins are selected through natural evolution, satisfying the minimum frustration criterion. However, there is evidence that a low degree of frustration accelerates folding. We examined the interplay between topological and energetic protein frustration. We employed a Cα structure-based model for simulations with a controlled nonspecific energetic frustration added to the potential energy function. Thermodynamics and kinetics of a group of 19 proteins are completely characterized as a function of increasing level of energetic frustration. We observed two well-separated groups of proteins: one group where a little frustration enhances folding rates to an optimal value and another where any energetic frustration slows down folding. Protein energetic frustration regimes and their mechanisms are explained by the role of non-native contact interactions in different folding scenarios. These findings strongly correlate with the protein free-energy folding barrier and the absolute contact order parameters. These computational results are corroborated by principal component analysis and partial least square techniques. One simple theoretical model is proposed as a useful tool for experimentalists to predict the limits of improvements in real proteins. © 2013 Wiley Periodicals, Inc.

Regimes de frustração ótima em enovelamento de proteínas com modelos baseado em estrutura

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

Visualization of Protein Folding Funnels in Lattice Models

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

Estudo da interação não-nativa no enovelamento de proteínas

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Game theory in sugarcane crop residue and available energy optimization

This work proposes a mathematical model to aid variety selection and planting quantity of sugarcane in order to reduce crop residues, maximize energy generated by this residue, and satisfy all the supply of the mill. We propose Linear Programming with two objective. The conflict between these objectives allows the use of the Nonzero-sum Game Theory. (C) 2003 Elsevier B.V. Ltd. All rights reserved.

Strand Analysis, a free online program for the computational identification of the best RNA interference (RNAi) targets based on Gibbs free energy

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

Probing the kinetics of single molecule protein folding

We propose an approach to integrate the theory, simulations, and experiments in protein-folding kinetics. This is realized by measuring the mean and high-order moments of the first-passage time and its associated distribution. The full kinetics is revealed in the current theoretical framework through these measurements. In the experiments, information about the statistical properties of first-passage times can be obtained from the kinetic folding trajectories of single molecule experiments ( for example, fluorescence). Theoretical/simulation and experimental approaches can be directly related. We study in particular the temperature-varying kinetics to probe the underlying structure of the folding energy landscape. At high temperatures, exponential kinetics is observed; there are multiple parallel kinetic paths leading to the native state. At intermediate temperatures, nonexponential kinetics appears, revealing the nature of the distribution of local traps on the landscape and, as a result, discrete kinetic paths emerge. At very low temperatures, exponential kinetics is again observed; the dynamics on the underlying landscape is dominated by a single barrier. The ratio between first-passage-time moments is proposed to be a good variable to quantitatively probe these kinetic changes. The temperature-dependent kinetics is consistent with the strange kinetics found in folding dynamics experiments. The potential applications of the current results to single-molecule protein folding are discussed.

Visualização do funil de enovelamento de proteínas

Pós-graduação em Biofísica Molecular - IBILCE

Relating a gluon mass scale to an infrared fixed point in pure gauge QCD

The condition for the global minimum of the vacuum energy for a non-Abelian gauge theory with a dynamically generated gauge boson mass scale which implies the existence of a nontrivial IR fixed point of the theory was shown. Thus, this vacuum energy depends on the dynamical masses through the nonperturbative propagators of the theory. The results show that the freezing of the QCD coupling constant observed in the calculations can be a natural consequence of the onset of a gluon mass scale, giving strong support to their claim.

Estudo do coeficiente de difusão no enovelamento de proteína

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Capturing Transition Paths and Transition States for Conformational Rearrangements in the Ribosome

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

Estudo da dinâmica de solvatação de peptídeos por QM/MM

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

On the dissimilarity between the algorithms for computing the symmetric energy-momentum tensor in ordinary field theory and general relativity

The recipe used to compute the symmetric energy-momentum tensor in the framework of ordinary field theory bears little resemblance to that used in the context of general relativity, if any. We show that if one stal ts fi om the field equations instead of the Lagrangian density, one obtains a unified algorithm for computing the symmetric energy-momentum tensor in the sense that it can be used for both usual field theory and general relativity.