997 resultados para Langevin dynamics
Resumo:
149 p. : il. col.
Resumo:
175 p. : il.
Resumo:
Common salvinia (Salvinia minima Baker) is an exotic floating fern that has been in the U.S. from at least 1928(Small 1931). Its pest status in Florida is less clear perhaps due to the presence of the specialized herbivore Cyrtobagous salviniae (Coleoptera: Curculionidae). Our objective was to sample populations of adult C. salviniae in south Florida in order to assess temporal abundance and estimate density on common salvinia. (PDF has 4 pages.)
Resumo:
8 p.
Resumo:
We monitored litterfall biomass at six different sites of melaleuca (Melaleuca quinquenervia (Cav.) S.T. Blake) forested wetlands in South Florida from July 1997 to June 1999. Annual litterfall of melaleuca varied between sites from 6.5 to 9.9 t dry wt ha(-1) yr(1) over the two-year period. Litterfall was significantly higher (p < 0.0001) in scasonally flooded habitats (9.3 t ha(-1) yr(1)) than in non-flooded (7.5 t ha(-1) yr(1)) and permanently flooded habitats (8.0 t ha(-1) yr(1)). Leaf fall was the major component forming 70% of the total litter, woody material 16%, and reproductive material 11%. Phenology of flowering and leaf flush was investigated by examination of the timing and duration of the fall of different plant parts in the litter traps, coupled with monthly field observations during the two-year study. In both years, flowering began in October and November, with peak flowers production around December, and was essentially completed by February and March. New shoot growth began in mid winter after peak flowering, and extended into the spring. Very little new growth was observed in melaleuca forests during the summer months, from May to August, in South Florida. In contrast, the fall of leaves and small wood was recorded in every month of the year, but generally increased during the dry season with higher levels observed from February to April. Also, no seasonality was recorded in the fall of seed capsules, which apparently resulted from the continual self-thinning of small branches and twigs inside the forest stand. In planning management for perennial weeds, it is important to determine the period during its annual growth cycle when the plant is most susceptible to control measures. These phenological data suggest that the appropriate time for melaleuca control in South Florida might be during late winter and early spring, when the plant is most active.
Resumo:
(PDF contains 300 pages)
Resumo:
The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by "GAMESS", and the rest atoms are treated as MM part calculated by "TINKER". The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with the QM part with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(100) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the in-tidazole rings are attached to the substrate more tightly than other bases in this peptide.
Resumo:
Barnacle cement is an underwater adhesive that is used for permanent settlement. Its main components are insoluble protein complexes that have not been fully studied. In present article, we chose two proteins of barnacle cement for study, 36-KD protein and Mrcp-100K protein. In order to investigate the characteristic of above two proteins, we introduced the method of molecular modeling. And the simulation package GROMACS was used to simulate the behavior of these proteins. In this article, before the simulations, we introduce some theories to predict the time scale for polymer relaxation. During the simulation, we mainly focus on two properties of these two proteins: structural stability and adhesive force to substrate. First, we simulate the structural stability of two proteins in water, and then the stability of 36-KD protein in seawater environment is investigated. We find that the stability varies in the different environments. Next, to study adhesive ability of two proteins, we simulate the process of peeling the two proteins from the substrate (graphite). Then, we analyze the main reasons of these results. We find that hydrogen bonds in proteins play an important role in the protein stability. In the process of the peeling, we use Lennard-Jones 12-6 potential to calculate the van der Waals interactions between proteins and substrate.