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91.
The electrostatic force including the intramolecular Coulombic interactions and the electrostatic contribution of solvation effect were entirely calculated by using the finite difference Poisson-Boltzmann method (FDPB), which was incorporated into the GROMOS96 force field to complete a new finite difference stochastic dynamics procedure (FDSD). Simulations were performed on an insulin dimer. Different relative dielectric constants were successively assigned to the protein interior; a value of 17 was selected as optimal for our system. The simulation data were analyzed and compared with those obtained from 500-ps molecular dynamics (MD) simulation with explicit water and a 500-ps conventional stochastic dynamics (SD) simulation without the mean solvent force. The results indicate that the FDSD method with GROMOS96 force field is suitable to study the dynamics and structure of proteins in solution if used with the optimal protein dielectric constant. 相似文献
92.
93.
We recently reported a theoretical characterization of representative ensembles of statistical-coil conformations for tetrapeptides with unblocked termini in aqueous solution, at pH 7. The results showed good agreement between the computed Boltzmann-averaged and experimentally-determined values for both the vicinal coupling constants 3JNH and the -proton chemical shifts. Here, we carry out a cluster analysis of the ensembles of conformations generated in that study, and use them to compute the Boltzmann-averaged values of the quantum-chemical 13C chemical shifts for different amino acids in the unblocked tetrapeptides GGXA (where X stands for Phe, Arg, His, Glu, Ile, Lys, Gln, Tyr, Leu, Thr, Ala, Gly and Val). The values of the 13C chemical shifts in these thirteen amino acids (for which experimental data are available) were computed by using Density Functional Theory with a 6–311+G(2d,p) basis set. Good agreement is found in terms of both the correlation coefficient (R) and standard deviations of the difference between the computed Bolztmann-averaged and the NMR-determined values for the 13C chemical shifts. These results suggest that it may be possible to build a reliable theoretically-derived database of chemical shifts for statistical-coil residues. The results of the current study contribute to our understanding of the relations between chemical shifts, dihedral angles and vicinal coupling constants, 3JNH. In addition, they can shed light as to how the statistical-coilconformation is related to the conformational preference of more structured states, such as the -helical conformation. 相似文献
94.
Effects of temperature and larval diet on development rates and survival of the dengue vector Aedes aegypti in north Queensland, Australia 总被引:1,自引:0,他引:1
Immature development times, survival rates and adult size (wing-lengths) of the mosquito Aedes aegypti (L.) (Diptera: Culicidae) were studied in the laboratory at temperatures of 10-40 degrees C. The duration of development from egg eclosion (hatching of the first instar) to adult was inversely related to temperature, ranging from 7.2 +/- 0.2 days at 35 degrees C to 39.7 +/- 2.3 days at 15 degrees C. The minimum temperature threshold for development (t) was determined as 8.3 +/- 3.6 degrees C and the thermal constant (K) was 181.2 +/- 36.1 day-degrees above the threshold. Maximum survival rates of 88-93% were obtained between 20 and 30 degrees C. Wing-length was inversely related to temperature. The sex ratio (female:male) was 1:1 at all temperatures tested (15, 20, 25 and 35 degrees C) except 30 degrees C (4:3). Under field conditions at Townsville and Charters Towers, north Queensland, the duration of immature development varied according to the container position (i.e. shaded or exposed) and the availability of food resources, as well as inversely with temperature. These data indicate that containers with an abundance of organic matter (e.g. those used for striking plant cuttings) or those amongst foliage or under trees (e.g. discarded plastic tubs and tyres) tended to produce the largest adult Ae. aegypti, which had faster development and better immature survival. As such progeny have been linked to a greater risk of dengue transmission, it would seem important to focus on control of such containers. 相似文献
95.
Rabbit liver Pt7MT, Zn7MT, Bi7MT were reconstituted and the kinetic studies of the reactions with electrophilic disulphide 5, 5-dithiobis-(2-nitrobenzoic acid) (DTNB) were investigated to explore the possible mechanism of metals release from metallothioneins. It is revealed that the Pt7MT, Zn7MT react with DTNB biphasically, yielding a four-term rate law: Rate = k
1f [MT]+k
2f [DTNB][MT]+k
1s [MT]+k
2s [DTNB][MT]. Zn7MT reacts with disulphide DTNB more rapidly and has significantly greater observed rate constants k
s, k
f than Pt7MT. The kinetic data for Bi7MT indicate that the reaction is monophasic and the rate law is proved to be: Rate = k
1 [MT]+k
2 [DTNB][MT]. The observed pseudo-first order rate constants for above MTs are insensitive to pH value. Based on the available experimental data, the different kinetic behaviors of MTs reactions with electrophilic disulphide DTNB and a possible mechanism to release the coordinated metal ions are discussed. 相似文献
96.
The dissociation constant (Kd) for CO from neuronal nitric oxide synthase heme in the absence of the substrate and cofactor was less than 10−3 μM. In the presence of
-Arg, it dramatically increased up to 1 μM. In the presence of inhibitors such as NG-nitro-
-arginine methyl ester and 7-nitroindazole (NI), the Kd value further increased up to more than 100 μM. Addition of the cofactor, 5,6,7,8-tetrahydrobiopterin (H4B), increased the Kd value by 10-fold in the presence of
-Arg, whereas it decreased the value to less than one 250th in the presence of NI. Addition of H4B increased the recombination rate constant (kon) for CO by more than two-fold in the presence of
-Arg or N6-(1-iminoethyl)-
-lysine, whereas it decreased the kon value by three-fold in the presence of
-thiocitrulline. Thus, the binding fashion of some of inhibitors, such as NI, may be different from that of
-Arg with respect to the H4B effect. 相似文献
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97.
Salmon sperm DNA platination has been conducted under strictly pseudo-first-order conditions with cisplatin (1) and rac-{(1S,2S,4S)-exo-2-(aminomethyl)-2-amino-7-bicyclo[2.2.1]heptane}dichloroplatinum(II) (2). An aquation step first occurs for both complexes, with the rate constants k
1 = 1.12(0.02)×10–4 s–1 and 1.47(0.02)×10–4 s–1 respectively for 1 and 2 at 37 °C, values in agreement with those previously reported. It is followed by the actual platination step whose second-order
rate constant has been determined for the first time by physicochemical techniques. The values for 1 and 2 respectively are: k
2 = 2.08(0.07) M–1 s–1 and 3.9(0.4) M–1 s–1. These kinetic data are discussed in the context of a comparison of several biological properties of the two complexes.
Received: 15 May 1998 / Accepted: 26 June 1998 相似文献
98.
金线蛙入蛰时几项生理常数间的关系研究 总被引:1,自引:0,他引:1
本文经统计学分析处理,表明金钱蛙(Ranaplancyi)入蛰时的体长与体重、胴体重和体重与肝重、脂肪体重、生殖腺重之间均存在非常显著的线性相关关系。 相似文献
99.
MARK E. HARMON WHENDEE L. SILVER† BECKY FASTH HUA CHEN INGRID C. BURKE‡ WILLIAM J. PARTON§ STEPHEN C. HART¶ WILLIAM S. CURRIE LIDET 《Global Change Biology》2009,15(5):1320-1338
Decomposition is a critical process in global carbon cycling. During decomposition, leaf and fine root litter may undergo a later, relatively slow phase; past long-term experiments indicate this phase occurs, but whether it is a general phenomenon has not been examined. Data from Long-term Intersite Decomposition Experiment Team, representing 27 sites and nine litter types (for a total of 234 cases) was used to test the frequency of this later, slow phase of decomposition. Litter mass remaining after up to 10 years of decomposition was fit to models that included (dual exponential and asymptotic) or excluded (single exponential) a slow phase. The resultant regression equations were evaluated for goodness of fit as well as biological realism. Regression analysis indicated that while the dual exponential and asymptotic models statistically and biologically fit more of the litter type–site combinations than the single exponential model, the latter was biologically reasonable for 27–65% of the cases depending on the test used. This implies that a slow phase is common, but not universal. Moreover, estimates of the decomposition rate of the slowly decomposing component averaged 0.139–0.221 year−1 (depending on method), higher than generally observed for mineral soil organic matter, but one-third of the faster phase of litter decomposition. Thus, this material may be slower than the earlier phases of litter decomposition, but not as slow as mineral soil organic matter. Comparison of the long-term integrated decomposition rate (which included all phases of decomposition) to that for the first year of decomposition indicated the former was on average 75% that of the latter, consistent with the presence of a slow phase of decomposition. These results indicate that the global store of litter estimated using short-term decomposition rates would be underestimated by at least one-third. 相似文献
100.
采用新叶圆片法,研究了不同恒温(10℃、15℃、20℃、25℃和30℃)条件下马铃薯棉蚜的发育历期、存活率、生殖力及种群生命表参数。结果表明:棉蚜在马铃薯上的各龄历期和成蚜寿命及产仔期随温度的升高而缩短,世代历期、成蚜寿命和产仔期分别从10℃的17.72 d、53.03 d和26.18 d下降到30℃的4.77 d、14.60 d和6.84 d。完成1代需要的有效积温为110.84日度,发育起点温度为4.56℃。总产仔量在15℃-25℃范围内最高(63.29-69.36头),其次为10℃(40.00头);日均产仔量在25℃时最高(5.61头/日),其次为20℃(3.47头/日)和30℃(3.35头/日)。除在10℃时为Deevey-II型存活曲线外,在其它温度下均为Deevey-I型存活曲线。根据内禀增长率大小排序,25℃是马铃薯棉蚜生长发育、存活、繁殖及种群增长的最适温度,其后依次为30℃、20℃、15℃和10℃。 相似文献