Temperature dependence of the distribution of the first passage time: Results from discontinuous molecular dynamics simulations of an all-atom model of the second beta-hairpin fragment of protein G

More than 22 000 folding kinetic simulations were performed to study the temperature dependence of the distribution of first passage time (FPT) for the folding of an all-atom Go-like model of the second beta-hairpin fragment of protein G. We find that the mean FPT (MFPT) for folding has a U (or V)-shaped dependence on the temperature with a minimum at a characteristic optimal folding temperature T-opt*. The optimal folding temperature T-opt* is located between the thermodynamic folding transition temperature and the solidification temperature based on the Lindemann criterion for the solid. Both the T-opt* and the MFPT decrease when the energy bias gap against nonnative contacts increases. The high-order moments are nearly constant when the temperature is higher than T-opt* and start to diverge when the temperature is lower than T-opt*. The distribution of FPT is close to a log-normal-like distribution at T* greater than or equal to T-opt*. At even lower temperatures, the distribution starts to develop long power-law-like tails, indicating the non-self-averaging intermittent behavior of the folding dynamics. It is demonstrated that the distribution of FPT can also be calculated reliably from the derivative of the fraction not folded (or fraction folded), a measurable quantity by routine ensemble-averaged experimental techniques at dilute protein concentrations.

Genetic model of the hydrate system in the fine grain sediments in the northern continental slope of South China Sea

Gas hydrate samples were obtained firstly in China by drilling on the northern margin of South China Sea (SCS). To understand the formation mechanism of this unique accumulation system, this paper discusses the factors controlling the formation of the system by accurate geophysical interpretation and geological analysis, based on the high precision 2-D and 3-D multichannel seismic data in the drilling area. There are three key factors controlling the accumulation of the gas hydrate system in fine grain sediment: (1) large volume of fluid bearing methane gas Joins the formation of gas hydrate. Active fluid flow in the northern South China Sea makes both thermal gas and/or biogenic gas migrate into shallow strata and form hydrate in the gas hydrate stability zone (GHSZ). The fluid flow includes mud diapir and gas chimney structure. They are commonly characterized by positive topographic relief, acoustic turbidity and push-down, and low reflection intensity on seismic profiles. The gas chimneys can reach to GHSZ, which favors the development of BSRs. It means that the active fluid flow has a close relationship with the formation and accumulation of gas hydrate. (2) The episodic process of fracture plays an important role in the generation of gas hydrate. It may provide the passage along which thermogenic or biogenic gas migrated into gas hydrate stability zone (GHSZ) upward. And it increases the pore space for the growth of hydrate crystal. (3) Submarine landslide induced the anomalous overpressure activity and development of fracture in the GHSZ. The formation model of high concentration gas hydrate in the drilling sea area was proposed on the basis of above analysis.

An empirical 3D model of the large-scale coronal structure based on the distribution of H? filaments on the solar disk

Morgan, H.; Habbal, S. R., An empirical 3D model of the large-scale coronal structure based on the distribution of H? filaments on the solar disk, Astronomy and Astrophysics, Volume 464, Issue 1, March II 2007, pp.357-365

Numerical simulation of steady inspiratory flow through a multiply branched model of the human central airways

info:eu-repo/semantics/published

Quantitative model of the phase behavior of recombinant pH-responsive elastin-like polypeptides.

Quantitative models are required to engineer biomaterials with environmentally responsive properties. With this goal in mind, we developed a model that describes the pH-dependent phase behavior of a class of stimulus responsive elastin-like polypeptides (ELPs) that undergo reversible phase separation in response to their solution environment. Under isothermal conditions, charged ELPs can undergo phase separation when their charge is neutralized. Optimization of this behavior has been challenging because the pH at which they phase separate, pHt, depends on their composition, molecular weight, concentration, and temperature. To address this problem, we developed a quantitative model to describe the phase behavior of charged ELPs that uses the Henderson-Hasselbalch relationship to describe the effect of side-chain ionization on the phase-transition temperature of an ELP. The model was validated with pH-responsive ELPs that contained either acidic (Glu) or basic (His) residues. The phase separation of both ELPs fit this model across a range of pH. These results have important implications for applications of pH-responsive ELPs because they provide a quantitative model for the rational design of pH-responsive polypeptides whose transition can be triggered at a specified pH.

Discharge competence and pattern formation in peatlands: a meta-ecosystem model of the Everglades ridge-slough landscape.

Regular landscape patterning arises from spatially-dependent feedbacks, and can undergo catastrophic loss in response to changing landscape drivers. The central Everglades (Florida, USA) historically exhibited regular, linear, flow-parallel orientation of high-elevation sawgrass ridges and low-elevation sloughs that has degraded due to hydrologic modification. In this study, we use a meta-ecosystem approach to model a mechanism for the establishment, persistence, and loss of this landscape. The discharge competence (or self-organizing canal) hypothesis assumes non-linear relationships between peat accretion and water depth, and describes flow-dependent feedbacks of microtopography on water depth. Closed-form model solutions demonstrate that 1) this mechanism can produce spontaneous divergence of local elevation; 2) divergent and homogenous states can exhibit global bi-stability; and 3) feedbacks that produce divergence act anisotropically. Thus, discharge competence and non-linear peat accretion dynamics may explain the establishment, persistence, and loss of landscape pattern, even in the absence of other spatial feedbacks. Our model provides specific, testable predictions that may allow discrimination between the self-organizing canal hypotheses and competing explanations. The potential for global bi-stability suggested by our model suggests that hydrologic restoration may not re-initiate spontaneous pattern establishment, particularly where distinct soil elevation modes have been lost. As a result, we recommend that management efforts should prioritize maintenance of historic hydroperiods in areas of conserved pattern over restoration of hydrologic regimes in degraded regions. This study illustrates the value of simple meta-ecosystem models for investigation of spatial processes.

Telescoping is not time compression: a model of the dating of autobiographical events.

A model of telescoping is proposed that assumes no systematic errors in dating. Rather, the overestimation of recent occurrences of events is based on the combination of three factors: (1) Retention is greater for recent events; (2) errors in dating, though unbiased, increase linearly with the time since the dated event; and (3) intrusions often occur from events outside the period being asked about, but such intrusions do not come from events that have not yet occurred. In Experiment 1, we found that recall for colloquia fell markedly over a 2-year interval, the magnitude of errors in psychologists' dating of the colloquia increased at a rate of .4 days per day of delay, and the direction of the dating error was toward the middle of the interval. In Experiment 2, the model used the retention function and dating errors from the first study to predict the distribution of the actual dates of colloquia recalled as being within a 5-month period. In Experiment 3, the findings of the first study were replicated with colloquia given by, instead of for, the subjects.

A unified 3D model of the VAR process

A 3D time-dependent model of the VAR process has been developed using CFD techniques. The model solves the coupled field equations for fluid flow, heat transfer (including phase change) and electromagnetic field, for both the electrode and the ingot. The motion of the electic arc 'preferred spot' can be specified based on observations. Correlations are sought between the local gap height, resulting from instantaneous liquid pool surface shape and electrode tip shape, and the arc motion. The detailed behaviour of the melting film on the electrode tip is studies using a spectral free surface technique, which allows investigation of the drops' detachment and drip shorts.

An individual-based model of the early life history of mackerel (Scomber scombrus) in the eastern North Atlantic, simulating transport, growth and mortality

The main purpose of this paper is to provide the core description of the modelling exercise within the Shelf Edge Advection Mortality And Recruitment (SEAMAR) programme. An individual-based model (IBM) was developed for the prediction of year-to-year survival of the early life-history stages of mackerel (Scomber scombrus) in the eastern North Atlantic. The IBM is one of two components of the model system. The first component is a circulation model to provide physical input data for the IBM. The circulation model is a geographical variant of the HAMburg Shelf Ocean Model (HAMSOM). The second component is the IBM, which is an i-space configuration model in which large numbers of individuals are followed as discrete entities to simulate the transport, growth and mortality of mackerel eggs, larvae and post-larvae. Larval and post-larval growth is modelled as a function of length, temperature and food distribution; mortality is modelled as a function of length and absolute growth rate. Each particle is considered as a super-individual representing 10 super(6) eggs at the outset of the simulation, and then declining according to the mortality function. Simulations were carried out for the years 1998-2000. Results showed concentrations of particles at Porcupine Bank and the adjacent Irish shelf, along the Celtic Sea shelf-edge, and in the southern Bay of Biscay. High survival was observed only at Porcupine and the adjacent shelf areas, and, more patchily, around the coastal margin of Biscay. The low survival along the shelf-edge of the Celtic Sea was due to the consistently low estimates of food availability in that area.