Simple combined explicit/implicit water model

A simple combined water model (SCW model) for the calculation of the hydration free energy is presented. In the frame of the model a solute is placed in the centre of the spherical cavity with explicit water molecules, which are considered at the atomistic level. Rigid wall potential at the boundary of the cavity restricts the moving of the explicit water molecules. Water outside the sphere is considered as the conducting continuum (implicit part of the model). Simulation is performed in the frame of the NVT ensemble (constant number of particles, volume and temperature), density of water is fixed and equal to experimental value 1 g/cm³. The energy of electrostatic interaction of atomic point charges of the explicit water molecules with conducting continuum is calculated analytically by means of the image charges method. It provides high computational efficiency of the SCW model. For the averaging of the calculated thermodynamic and structural values over microstates of the system the thermodynamic integration method is used. The possible using of SCW for the docking problem is discussed.     

A 3D Homochiral MOF [Cd2(d‐cam)3]•2Hdma•4dma for HPLC Chromatographic Enantioseparation

Up to now, some chiral metal‐organic frameworks (MOFs) have been reported for enantioseparation in liquid chromatography. Here we report a homochiral MOF, [Cd2(d‐cam)3]·2Hdma·4dma, used as a new chiral stationary phase for high‐performance liquid chromatographic enantioseparation. Nine racemates of alcohol, naphthol, ketone, and base compounds were used as analytes for evaluating the separation properties of the chiral MOF packed column. Moreover, some effects such as mobile phase composition, column temperature, and analytes mass for separations on this chiral column also were investigated. The relative standard deviations for the resolution values of run‐to‐run and column‐to‐column were less than 2.1% and 3.2%, respectively. The experimental results indicate that the homochiral MOF offered good recognition ability, which promotes the application of chiral MOFs use as stationary phase for enantioseparation. Chirality 28:340–346, 2016. © 2016 Wiley Periodicals, Inc.     

Speeding up Monte Carlo molecular simulation by a non-conservative early rejection scheme

Monte Carlo (MC) molecular simulation describes fluid systems with rich information, and it is capable of predicting many fluid properties of engineering interest. In general, it is more accurate and representative than equations of state. On the other hand, it requires much more computational effort and simulation time. For that purpose, several techniques have been developed in order to speed up MC molecular simulations while preserving their precision. In particular, early rejection schemes are capable of reducing computational cost by reaching the rejection decision for the undesired MC trials at an earlier stage in comparison to the conventional scheme. In a recent work, we have introduced a ‘conservative’ early rejection scheme as a method to accelerate MC simulations while producing exactly the same results as the conventional algorithm. In this paper, we introduce a ‘non-conservative’ early rejection scheme, which is much faster than the conservative scheme, yet it preserves the precision of the method. The proposed scheme is tested for systems of structureless Lennard-Jones particles in both canonical and NVT-Gibbs ensembles. Numerical experiments were conducted at several thermodynamic conditions for different number of particles. Results show that at certain thermodynamic conditions, the non-conservative method is capable of doubling the speed of the MC molecular simulations in both canonical and NVT-Gibbs ensembles.     

Spectral EEG indicator of pressure to enter into deep sleep: its responsiveness to closing the eyes for just a few minutes exhibits a pure exponential buildup during sleep deprivation

According to the two-process model of sleep–wake regulation, a homeostatic sleep pressure, i.e. a pressure to enter into deep non-rapid eyes movement (NREM) sleep, must exhibit a purely exponential buildup during prolonged wakefulness. However, this pressure is usually measured indirectly, i.e. during the following episode of actual deep NREM sleep. The purpose of this paper was to show that, despite a prominent circadian modulation of time course of any waking EEG index, the model-postulated purely exponential buildup of the homeostatic sleep pressure can be directly confirmed. During two days of sleep deprivation experiments, the EEG of healthy adults (N = 30) was recorded every other hour throughout 5-min eyes closed relaxation. Sixteen ln-transformed single-Hz power densities (from 1 to 16 Hz) were computed for each of 5 one-min intervals. Differences between these densities obtained for the first and the following intervals were calculated and averaged. The obtained 16 values were used as the frequency weighting curve for weighting densities of each set of 16 single-Hz power densities. Summing-up of these weighted densities provided a single measure that was found to co-vary with self-rated sleepiness throughout two-day interval of sleep deprivation, thus reflecting the joint influence of the circadian and homeostatic processes. However, two-day time course of responsiveness of this measure to closing the eyes for just a few minutes exhibited a purely exponential buildup. It was concluded that this result provided a direct experimental confirmation of the model-predicted exponential buildup of the homeostatic sleep pressure across prolonged episode of wakefulness.     

Rhythmic oscillations in KaiC1 phosphorylation and ATP/ADP ratio in nitrogen-fixing cyanobacterium Cyanothece sp. ATCC 51142

Cyanobacterial circadian clock composed of the Kai oscillator has been unraveled in the model strain Synechococcus elongatus PCC 7942. Recent studies with nitrogen-fixing Cyanothece sp. ATCC 51142 show rhythmic oscillations in the cellular program even in continuous light albeit with a cycle time of ~11 h. In the present study, we investigate correlation between cellular rhythms, KaiC1 phosphorylation cycle, ATP/ADP ratio, and the redox state of plastoquinone pool in Cyanothece. KaiC1 phosphorylation cycle of Cyanothece was similar to that of Synechococcus under diurnal cycles. However, under continuous light, the cycle time was shorter (11 h), in agreement with physiological and gene expression studies. Interestingly, the ATP/ADP ratio also oscillates with an 11 h period, peaking concomitantly with the respiratory burst. We propose a mathematical model with C/N ratio as a probable signal regulating the clock in continuous light and emphasize the existence of a single timing mechanism regardless of the cycle time.     

裸子植物psbA基因分子进化式样的研究

为阐明裸子植物对陆生生境生态响应的分子机制,以新近的裸子植物分类系统为指导,基于psb A基因编码全序列对4亚纲53种代表植物进行分子进化分析。首先,依据"放松分子钟"模型重建裸子植物在时间尺度下系统发育关系;其次,采用6个模型(MEC/JTT、MEC/cp REV、M5、M7、M8、M8a)估测氨基酸位点ω值,并对各模型结果进行统计检测;随后,利用Bootstrap方法检PSBA蛋白内部氨基酸位点的共进化动态。结果表明,系统树提示的物种分化历程支持前期分类结果;光合系统反应中心核心PSBA蛋白有3个氨基酸位点(13、19和243)曾经受正选择压力;PSBA蛋白内部有多对氨基酸位点间构成了共进化网络。因此,psb A基因编码序列具有作为描绘裸子植物系统发育关系标记的潜力,PSBA蛋白部分位点经历了适应性进化,通过位点间共进化网络协同作用方式辅助裸子植物响应陆生生境。     

Responses of the distribution pattern of Quercus chenii to climate change following the Last Glacial Maximum

Aims Quercus chenii is a representative species of the flora in East China, with high ecological and economic values. Here, we aim to simulate the changes in the distribution pattern of this tree species following the Last Glacial Maximum (LGM) and to explore how climatic factors constrain the potential distribution, so as to provide scientific basis for protection and management of the germplasm resources in Q. chenii.
Methods Based on 55 presence point records and data on eight environmental variables, we simulated the potential distribution of Q. chenii during the Last Glacial Maximum, mid-Holocene, present and the year 2070 (the scenario of greenhouse gas emission is Representative Concentration Pathway 8.5) with MaxEnt model. The novel climate area and main factors influencing the changes in distribution pattern were evaluated by multivariate environmental similarity surface analysis and the most dissimilar variable analysis. The importance of environmental variables was evaluated by percent contribution, permutation importance and Jackknife test. Response curves were used to estimate the suitable value range of each variable.
Important findings The accuracy of MaxEnt model is very high, as indicated by the value of the area under the receiver operator characteristic curve of 0.9869 ± 0.0045. The highly suitable region for the present distribution covers southern Anhui, western Zhejiang, northeastern Jiangxi and eastern Hubei. The main factors affecting the potential distribution of Q. chenii are temperature and precipitation, with the former being more important. Mean temperature of the driest quarter is likely the main factor restricting Q. chenii growing in the north. During the LGM, the East China Sea Shelf occurs as the highly suitable region for the distribution of Q. chenii. In the mid-Holocene, the outline of the suitable area for the distribution of Q. chenii is similar to the present. The potential distribution region will likely move northward and experience an area expansion under the climate condition in 2070. At that time, climate anomaly will also be most severe compared to the LGM, mid-Holocene and present. Temperature seasonality and precipitation seasonality may be the main climatic factors promoting changes in the distribution pattern of Q. chenii.     

基于Farquhar改进模型的北亚热带森林常见树种光合限速因子研究

为探讨北亚热带地区植物的光合限速因子,利用改进的Farquhar模型研究了9种常见树种的光合特性。结果表明,与常绿树种相比,落叶树种枫香(Liquidambar formosana)和乌桕(Sapium sebiferum)的最大净光合速率(Pmax)和表观羧化速率(CE)较大;核酮糖-1,5-二磷酸羧化酶/加氧酶(Rubisco)活性是他们的光合限速因子。地带性树种青冈栎(Cyclobalanopsis glauca)的Pmax和CE在常绿木本植物中最大,青冈较强的光合能力可能是来源于Vcmax和TPU。耐阴灌木八角金盘(Fatsia japonica)和美人茶(Camellia uraku)的Pmax较小,其光合限速因子是叶肉细胞导度和呼吸速率。低光照下植物较低的光合能力是由于较小的叶肉导度(gm)和TPU导致的;有效光合辐射短时间的降低使得物种的gm平均减少了60.14%。因此,不同树种在不同环境条件下的光合限速因子不尽相同,应根据树种不同的光合生理特性来合理布局,科学育林。