Leaf-wise intersections and Rabinowitz Floer homology

In this article we explain how critical points of a particular perturbation of the Rabinowitz action functional give rise to leaf-wise intersection points in hypersurfaces of restricted contact type. This is used to derive existence and multiplicity results for leaf-wise intersection points in hypersurfaces of restricted contact type in general exact symplectic manifolds. The notion of leaf-wise intersection points was introduced by Moser.Comment: 18 pages, 1 figure; v3: completely rewritten, improved result

LOOKING INTO THE ENERGY LANDSCAPE OF MYOGLOBIN

Using the haem group of myoglobin as a probe in optical experiments makes it possible to study its conformational fluctuations in real time. Results of these experiments can be directly interpreted in terms of the structure of the potential energy surface of the protein. The current view is that proteins have rough energy landscapes comprising a large number of minima which represent conformational substates, and that these substates are hierarchically organized. Here, we show that the energy landscape is characterized by a number of discrete distributions of;barrier heights each representing a tier within a hierarchy of conformational substates. Furthermore, we provide evidence that the energy surface is self-similar and offer suggestions for a characterization of the protein fluctuations

External Inversion, Internal Inversion, and Reflection Invariance

Having in mind that physical systems have different levels of structure we develop the concept of external, internal and total improper Lorentz transformation (space inversion and time reversal). A particle obtained from the ordinary one by the application of internal space inversion or time reversal is generally a different particle. From this point of view the intrinsic parity of a nuclear particle (`elementary particle') is in fact the external intrinsic parity, if we take into account the internal structure of a particle. We show that non-conservation of the external parity does not necessarily imply non-invariance of nature under space inversion. The conventional theory of beta-decay can be corrected by including the internal degrees of freedom to become invariant under total space inversion, though not under the external one.Comment: 15 pages. An early proposal of "mirror matter", published in 1974. This is an exact copy of the published paper. I am posting it here because of the increasing interest in the "exact parity models" and its experimental consequence

Conformational Dependence of a Protein Kinase Phosphate Transfer Reaction

Atomic motions and energetics for a phosphate transfer reaction catalyzed by the cAMP-dependent protein kinase (PKA) are calculated by plane-wave density functional theory, starting from structures of proteins crystallized in both the reactant conformation (RC) and the transition-state conformation (TC). In the TC, we calculate that the reactants and products are nearly isoenergetic with a 0.2 eV barrier; while phosphate transfer is unfavorable by over 1.2 eV in the RC, with an even higher barrier. With the protein in the TC, the motions involved in reaction are small, with only P$_\gamma$ and the catalytic proton moving more than 0.5 \AA. Examination of the structures reveals that in the RC the active site cleft is not completely closed and there is insufficient space for the phosphorylated serine residue in the product state. Together, these observations imply that the phosphate transfer reaction occurs rapidly and reversibly in a particular conformation of the protein, and that the reaction can be gated by changes of a few tenths of an \AA in the catalytic site.Comment: revtex4, 7 pages, 4 figures, to be submitted to Scienc

Structurally specific thermal fluctuations identify functional sites for DNA transcription

We report results showing that thermally-induced openings of double stranded DNA coincide with the location of functionally relevant sites for transcription. Investigating both viral and bacterial DNA gene promoter segments, we found that the most probable opening occurs at the transcription start site. Minor openings appear to be related to other regulatory sites. Our results suggest that coherent thermal fluctuations play an important role in the initiation of transcription. Essential elements of the dynamics, in addition to sequence specificity, are nonlinearity and entropy, provided by local base-pair constraints

Hysteretic Optimization For Spin Glasses

The recently proposed Hysteretic Optimization (HO) procedure is applied to the 1D Ising spin chain with long range interactions. To study its effectiveness, the quality of ground state energies found as a function of the distance dependence exponent, $\sigma$, is assessed. It is found that the transition from an infinite-range to a long-range interaction at $\sigma=0.5$ is accompanied by a sharp decrease in the performance . The transition is signaled by a change in the scaling behavior of the average avalanche size observed during the hysteresis process. This indicates that HO requires the system to be infinite-range, with a high degree of interconnectivity between variables leading to large avalanches, in order to function properly. An analysis of the way auto-correlations evolve during the optimization procedure confirm that the search of phase space is less efficient, with the system becoming effectively stuck in suboptimal configurations much earlier. These observations explain the poor performance that HO obtained for the Edwards-Anderson spin glass on finite-dimensional lattices, and suggest that its usefulness might be limited in many combinatorial optimization problems.Comment: 6 pages, 9 figures. To appear in JSTAT. Author website: http://www.bgoncalves.co

p-Adic Models of Ultrametric Diffusion Constrained by Hierarchical Energy Landscapes

We demonstrate that p-adic analysis is a natural basis for the construction of a wide variety of the ultrametric diffusion models constrained by hierarchical energy landscapes. A general analytical description in terms of p-adic analysis is given for a class of models. Two exactly solvable examples, i.e. the ultrametric diffusion constraned by the linear energy landscape and the ultrametric diffusion with reaction sink, are considered. We show that such models can be applied to both the relaxation in complex systems and the rate processes coupled to rearrangenment of the complex surrounding.Comment: 14 pages, 6 eps figures, LaTeX 2.0