Temperature dependent Raman spectroscopy and sensing performance of 2D black phosphorus.

Temperature is an important parameter to be monitored in new wearable electronic devices. Layered black phosphorus (BP) has inherent good thermal stability and semiconductor properties and has a promising application as a temperature sensing layer. Here, we investigate the temperature sensing properties of BP, using in situ Raman spectroscopy and x-ray diffraction techniques. Flexible sensors are constructed, and temperature response is investigated in the range of 6-38 °C. The prospect application for monitoring the temperature of human body parts is demonstrated. The results show that the BP-based temperature sensors demonstrate good negative temperature coefficient characteristics and display high sensitivity and reproducible sensing performance. The temperature-dependent performance suggests the feasibility of BP as a sensitive layer in a wide temperature range. This work paves the way for exploring new applications of amazing layered materials, such as BP, in wearable electronic devices.

Versatile Cu2ZnSnS4-based synaptic memristor for multi-field-regulated neuromorphic applications.

Integrating both electrical and light-modulated multi-type neuromorphic functions in a single synaptic memristive device holds the most potential for realizing next-generation neuromorphic systems, but is still challenging yet achievable. Herein, a simple bi-terminal optoelectronic synaptic memristor is newly proposed based on kesterite Cu2ZnSnS4, exhibiting stable nonvolatile resistive switching with excellent spatial uniformity and unique optoelectronic synaptic behaviors. The device demonstrates not only low switching voltage (-0.39 ± 0.08 V), concentrated Set/Reset voltage distribution (<0.08/0.15 V), and long retention time (>104 s) but also continuously modulable conductance by both electric (different width/interval/amplitude) and light (470-808 nm with different intensity) stimulus. These advantages make the device good electrically and optically simulated synaptic functions, including excitatory and inhibitory, paired-pulsed facilitation, short-/long-term plasticity, spike-timing-dependent plasticity, and "memory-forgetting" behavior. Significantly, decimal arithmetic calculation (addition, subtraction, and commutative law) is realized based on the linear conductance regulation, and high precision pattern recognition (>88%) is well achieved with an artificial neural network constructed by 5 × 5 × 4 memristor array. Predictably, such kesterite-based optoelectronic memristors can greatly open the possibility of realizing multi-functional neuromorphic systems.

Promoting effect of lanthanum doping on photovoltaic performance of CZTSSe solar cells.

A large open-circuit voltage (VOC) deficit is the major challenge hindering the efficiency improvement of Cu2ZnSn(S,Se)4 (CZTSSe) solar cells. Cation substitution, or doping, is usually an effective strategy to achieve carrier regulation and improve efficiency. In this work, we developed a rare-earth element lanthanum (La) doped CZTSSe thin-film solar cell by directly introducing La3+ ions into the CZTS precursor solution. Such a proposed La doping approach could effectively enhance light harvesting, adjust the bandgap, and increase the electron diffusion length. Furthermore, appropriate concentrations of La doping can reduce harmful defect cluster. Benefiting from the La doping, the VOC significantly increases from 431 to 497 mV. Consequently, the power conversion efficiency is enhanced significantly from 6.54% (VOC = 431 mV, JSC = 25.50 mA/cm2, FF = 58.28%) for the reference cell to 10.21% (VOC = 497 mV, JSC = 35.20 mA/cm2, FF = 58.41%) for the optimized La-doped cell. This research provides a new direction for enhancing the performance of CZTSSe cells, offering promising prospects for the future of CZTSSe thin-film solar cells.

MoOx Synaptic Memristor with Programmable Multilevel Conductance for Reliable Neuromorphic Hardware.

Memristor holds great potential for enabling next-generation neuromorphic computing hardware. Controlling the interfacial characteristics of the device is critical for seamlessly integrating and replicating the synaptic dynamic behaviors; however, it is commonly overlooked. Herein, we report the straightforward oxidation of a Mo electrode in air to design MoOx memristors that exhibit nonvolatile ultrafast switching (0.6-0.8 mV/decade, <1 mV/decade) with a high on/off ratio (>104), a long durability (>104 s), a low power consumption (17.9 µW), excellent device-to-device uniformity, ingeniously synaptic behavior, and finely programmable multilevel analog switching. The analyzed physical mechanism of the observed resistive switching behavior might be the conductive filaments formed by the oxygen vacancies. Intriguingly, upon organization into memristor-based crossbar arrays, in addition to simulated multipattern memorization, edge detection on random images can be implemented well by parallel processing of pixels using a 3 × 3 × 2 array of Prewitt filter groups. These are vital functions for neural system hardware in efficient in-memory computing neural systems with massive parallelism beyond a von Neumann architecture.

Artificial Neural Synapses Based on Microfluidic Memristors Prepared by Capillary Tubes and Ionic Liquid.

Neuromorphic simulation, i.e., the use of electronic devices to simulate the neural networks of the human brain, has attracted a lot of interest in the fields of data processing and memory. This work provides a new method for preparing a 1,3-dimethylimidazolium nitrate ([MMIm][NO3]:H2O) microfluidic memristor that is ultralow cost and technically uncomplicated. Such a fluidic device uses capillaries as memory tubes, which are structurally similar to interconnected neurons by simple solution treatment. When voltage is applied, the transmission of anions and cations in the tube corresponds to the release of neurotransmitters from the presynaptic membrane to the postsynaptic membrane. The change of synaptic weights (plasticity) also can be simulated by the gradual change of conductance of the fluid memristor. The learning process of microfluidic memristors is very obvious, and the habituation and recovery behaviors they exhibit are extremely similar to biological activities, representing its good use for simulating neural synapses.

Multifunctional black phosphorus pressure sensors with bending angle monitoring and direction recognition characteristics.

Flexible pressure sensors, an important class of intelligent sensing devices, are widely explored in body-motion and medical health monitoring, artificial intelligence and human-machine interaction. As a unique layered nanomaterial, black phosphorus (BP) has excellent electrical, mechanical, and flexible characteristics, which make it a promising candidate for fabricating high-performance pressure sensors. Herein, hierarchically structured BP-based pressure sensors were constructed. The sensors exhibit high sensitivity, stability and a wide sensing range and respond to various human motions including finger pressure, swallowing, and wrist bending. The sensors can identify different handwriting processes with featured signals. In particular, benefiting from the unique structure of loose-dense layers, the sensors show a distinctive response to bending angles and directions, revealing a characteristic of direction recognition. This feature facilitates the sensors to monitor human motions. The sensors have been successfully powered by a home-made Cu2ZnSn(S,Se)4 thin-film solar cell, which demonstrates the sustainability, flexibility and low power consumption of integrated devices. This work offers a strategy to construct hierarchically structured pressure/strain sensors with direction recognition and provides further insights into manufacturing portable sensing devices for realistic and innovative applications.

Optoelectronic bio-synaptic plasticity on neotype kesterite memristor with switching ratio >104.

Optoelectronic memristors hold the most potential for realizing next-generation neuromorphic computation; however, memristive devices that can integrate excellent resistive switching and both electrical-/light-induced bio-synaptic behaviors are still challenging to develop. In this study, an artificial optoelectronic synapse is proposed and realized using a kesterite-based memristor with Cu2ZnSn(S,Se)4 (CZTSSe) as the switching material and Mo/Ag as the back/top electrode. Benefiting from unique electrical features and a bi-layered structure of CZTSSe, the memristor exhibits highly stable nonvolatile resistive switching with excellent spatial uniformity, concentrated Set/Reset voltage distribution (variation <0.08/0.02 V), high On/Off ratio (>104), and long retention time (>104 s). A possible mechanism of the switching behavior in such a device is proposed. Furthermore, these memristors successfully achieve essential bio-synaptic functions under both electrical and various visible light (470-655 nm) stimulations, including electrical-induced excitatory postsynaptic current, paired pulse facilitation, long-term potentiation, long-term depression, spike-timing-dependent plasticity, as well as light-stimulated short-/long-term plasticity and learning-forgetting-relearning process. As such, the proposed neotype kesterite-based memristor demonstrates significant potential in facilitating artificial optoelectronic synapses and enabling neuromorphic computation.

Quantitative Proteomic Analysis of Outer Membrane Vesicles from Fusobacterium nucleatum Cultivated in the Mimic Cancer Environment.

Fusobacterium nucleatum is a Gram-negative bacterium that has been identified as an important pathogenic gut bacterium associated with colorectal cancer. Compared with the normal intestine, the pH value of the tumor microenvironment is weakly acidic. The metabolic changes of F. nucleatum in the tumor microenvironment, especially the protein composition of its outer membrane vesicles, remain unclear. Here, we systematically analyzed the effect of environmental pH on the proteome of outer membrane vesicles (OMVs) from F. nucleatum by tandem mass tag (TMT) labeling-high-resolution liquid chromatography-tandem mass spectrometry (LC-MS/MS) analysis. A total of 991 proteins were identified in acidic OMVs (aOMVs) and neutral OMVs (nOMVs), including known virulence proteins and putative virulence proteins. Finally, 306 upregulated proteins and 360 downregulated proteins were detected in aOMVs, and approximately 70% of the expression of OMV proteins was altered under acidic conditions. A total of 29 autotransporters were identified in F. nucleatum OMVs, and 13 autotransporters were upregulated in aOMVs. Interestingly, three upregulated autotransporters (D5REI9, D5RD69, and D5RBW2) show homology to the known virulence factor Fap2, suggesting that they may be involved in various pathogenic pathways such as the pathway for binding with colorectal cancer cells. Moreover, we found that more than 70% of MORN2 domain-containing proteins may have toxic effects on host cells. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses demonstrated that a number of proteins were significantly enriched in multiple pathways involving fatty acid synthesis and butyrate synthesis. Seven metabolic enzymes involved in fatty acid metabolism pathways were identified in the proteomic data, of which 5 were upregulated and 2 were downregulated in aOMVs, while 14 metabolic enzymes involved in the butyric acid metabolic pathway were downregulated in aOMVs. In conclusion, we found a key difference in virulence proteins and pathways in the outer membrane vesicles of F. nucleatum between the tumor microenvironment pH and normal intestinal pH, which provides new clues for the prevention and treatment of colorectal cancer. IMPORTANCE F. nucleatum is an opportunistic pathogenic bacterium that can be enriched in colorectal cancer tissues, affecting multiple stages of colorectal cancer development. OMVs have been demonstrated to play key roles in pathogenesis by delivering toxins and other virulence factors to host cells. By employing quantitative proteomic analysis, we found that the pH conditions could affect the protein expression of the outer membrane vesicles of F. nucleatum. Under acidic conditions, approximately 70% of the expression of proteins in OMVs was altered. Several virulence factors, such as type 5a secreted autotransporter (T5aSSs) and membrane occupation and recognition nexus (MORN) domain-containing proteins, were upregulated under acidic conditions. A large number of proteins showed significant enrichments in multiple pathways involving fatty acid synthesis and butyrate synthesis. Proteomics analysis of the outer membrane vesicles secreted by pathogenic bacteria in the acidic tumor microenvironment is of great significance for elucidating the pathogenicity mechanism and its application in vaccine and drug delivery vehicles.

Neotype kuramite optoelectronic memristor for bio-synaptic plasticity simulations.

Memristive devices with both electrically and optically induced synaptic dynamic behaviors will be crucial to the accomplishment of brain-inspired neuromorphic computing systems, in which the resistive materials and device architectures are two of the most important cornerstones, but still under challenge. Herein, kuramite Cu3SnS4 is newly introduced into poly-methacrylate as the switching medium to construct memristive devices, and the expected high-performance bio-mimicry of diverse optoelectronic synaptic plasticity is demonstrated. In addition to the excellent basic performances, such as stable bipolar resistive switching with On/Off ratio of ∼486, Set/Reset voltage of ∼-0.88/+0.96 V, and good retention feature of up to 104 s, the new designs of memristors possess not only the multi-level controllable resistive-switching memory property but also the capability of mimicking optoelectronic synaptic plasticity, including electrically and visible/near-infrared light-induced excitatory postsynaptic currents, short-/long-term memory, spike-timing-dependent plasticity, long-term plasticity/depression, short-term plasticity, paired-pulse facilitation, and "learning-forgetting-learning" behavior as well. Predictably, as a new class of switching medium material, such proposed kuramite-based artificial optoelectronic synaptic device has great potential to be applied to construct neuromorphic architectures in simulating human brain functions.

[Expression, purification, and characterization of the histidine kinase CarS from Fusobacterium nucleatum].

Fusobacterium nucleatum is an opportunistic pathogenic bacterium that can be enriched in colorectal cancer tissues, affecting multiple stages of colorectal cancer development. The two-component system plays an important role in the regulation and expression of genes related to pathogenic resistance and pathogenicity. In this paper, we focused on the CarRS two-component system of F. nucleatum, and the histidine kinase protein CarS was recombinantly expressed and characterized. Several online software such as SMART, CCTOP and AlphaFold2 were used to predict the secondary and tertiary structure of the CarS protein. The results showed that CarS is a membrane protein with two transmembrane helices and contains 9 α-helices and 12 ß-folds. CarS protein is composed of two domains, one is the N-terminal transmembrane domain (amino acids 1-170), the other is the C-terminal intracellular domain. The latter is composed of a signal receiving domain (histidine kinases, adenylyl cyclases, methyl-accepting proteins, prokaryotic signaling proteins, HAMP), a phosphate receptor domain (histidine kinase domain, HisKA), and a histidine kinase catalytic domain (histidine kinase-like ATPase catalytic domain, HATPase_c). Since the full-length CarS protein could not be expressed in host cells, a fusion expression vector pET-28a(+)-MBP-TEV-CarScyto was constructed based on the characteristics of secondary and tertiary structures, and overexpressed in Escherichia coli BL21-Codonplus(DE3)RIL. CarScyto-MBP protein was purified by affinity chromatography, ion-exchange chromatography, and gel filtration chromatography with a final concentration of 20 mg/ml. CarScyto-MBP protein showed both protein kinase and phosphotransferase activities, and the MBP tag had no effect on the function of CarScyto protein. The above results provide a basis for in-depth analysis of the biological function of the CarRS two-component system in F. nucleatum.

Optoelectronic Memristive Synapse Behavior for the Architecture of Cu2ZnSnS4@BiOBr Embedded in Poly(methyl methacrylate).

The great potential of artificial optoelectronic devices that are capable of mimicking biosynapse functions in brain-like neuromorphic computing applications has aroused extensive interest, and the architecture design is decisive yet challenging. Herein, a new architecture of p-type Cu2ZnSnS4@BiOBr nanosheets embedded in poly(methyl methacrylate) (PMMA) films (CZTS@BOB-PMMA) is presented acting as a switching layer, which not only shows the bipolar resistive switching features (SET/RESET voltages, ∼ -0.93/+1.35 V; retention, >104 s) and electrical- and near-infrared light-induced synapse plasticity but also demonstrates electrical-driven excitatory postsynaptic current, spiking-time-dependent plasticity, paired pulse facilitation, long-term plasticity, long- and short-term memory, and "learning-forgetting-learning" behaviors. The approach is a rewarding attempt to broaden the research of optoelectric controllable memristive devices for building neuromorphic architectures mimicking human brain functionalities.

(NH4)2S-induced improvement of interfacial wettability for high-quality heterojunctions to boost the chloride-assembled CZTSSe solar cells.

Concernin the crucial interfacial issues in multi-layered kesterite Cu2ZnSn(S,Se)4 (CZTSSe) solar cells, (NH4)2S treatment has been proven to be effective in eliminating surface secondary phases. While for the CZTSSe absorbers without impurity phases, what can the low-temperature (NH4)2S treatment do to the absorbers, thus to the device performance? Herein, the chloride-fabricated CZTSSe absorbers are surface treated with the (NH4)2S solution at room temperature, and its influence on the device performance is investigated in detail. Surprisingly, such treatment can make the absorbers' surface become nearly super-hydrophilicity, greatly decreasing the surface wetting angle from 63.1° ± 3.4° to 7.3° ± 0.6° after 50 min-treating, and thus lead to marked differences in the interfacial properties of the CdS/CZTSSe heterojunctions deposited in a chemical bath. Consequently, for the best-performing CZTSSe cells, combining the passivated interfacial defects, increased carrier concentration, reduced carrier recombination, and prolonged minority lifetime, the efficiency is improved from 6.54% to 9.88%, together with the 37 mV and 7.9% increase in VOC and FF, respectively. This study confirms the newfound results that the (NH4)2S treatment can effectively adjust the wettability of the absorbers to form high-quality heterojunctions to boost the device efficiency, which would be valuable for an in-depth understanding of the intrinsic mechanisms of interfacial processing.

Expression, Purification, and Characterization of the Recombinant, Two-Component, Response Regulator ArlR from Fusobacterium nucleatum.

Fusobacterium nucleatum is associated with the incidence and development of multiple diseases, such as periodontitis and colorectal cancer (CRC). Until now, studies have proved only a few proteins to be associated with such pathogenic diseases. The two-component system is one of the most prevalent forms of bacterial signal transduction related to intestinal diseases. Here, we report a novel, recombinant, two-component, response regulator protein ArlR from the genome of F. nucleatum strain ATCC 25,586. We optimized the expression and purification conditions of ArlR; in addition, we characterized the interaction of this response regulator protein with the corresponding histidine kinase and DNA sequence. The full-length ArlR was successfully expressed in six E. coli host strains. However, optimum expression conditions of ArlR were present only in E. coli strain BL21 CodonPlus (DE3) RIL that was later induced with isopropyl ß-D-1-thiogalactopyranoside (IPTG) for 8 h at 25 °C. The SDS-PAGE analysis revealed the molecular weight of the recombinant protein as 27.3 kDa with approximately 90% purity after gel filtration chromatography. Because ArlR was biologically active after its purification, it accepted the corresponding phosphorylated histidine kinase phosphate group and bound to the analogous DNA sequence. The binding constant between ArlR and the corresponding histidine kinase was about 2.1 µM, whereas the binding constant between ArlR and its operon was 6.4 µM. Altogether, these results illustrate an effective expression and purification method for the novel two-component system protein ArlR.

Assembly of Ultra-Thin NiO Layer Over Zn1-x Cdx S for Stable Visible-Light Photocatalytic Overall Water Splitting.

Photocatalytic splitting of water into hydrogen and oxygen by using visible light is considered to be a clean, green, and renewable route for solar energy conversion and storage. Although the Zn1-x Cdx S catalysts show comparatively higher activity for photocatalytic hydrogen generation under visible-light irradiation, they suffer from serious photocorrosion during the photocatalytic reaction. The deposition of a protective layer over the Zn1-x Cdx S catalysts is believed to be an effective way to inhibit photocorrosion. However, only a few materials exhibit satisfactory catalytic properties for hydrogen evolution as well as a good protection ability. In this work, a new Zn1-x Cdx S photocatalyst was developed for water splitting under visible-light illumination by assembling an ultrathin NiO layer over Zn0.8 Cd0.2 S through an in situ photodeposition method. The as-prepared NiO/Zn0.8 Cd0.2 S showed significantly higher activity for overall water splitting compared with Pt/Zn0.8 Cd0.2 S under the same conditions without photocorrosion. An apparent quantum efficiency of 0.66 % was achieved for hydrogen evolution at 430 nm with an accomplished multicycle stability for up to 12 h without any significant decay. The strong electronic coupling between the NiO layer and Zn1-x Cdx S also promoted efficient charge separation and migration.

Low-temperature liquid phase reduced TiO2 nanotube arrays: synergy of morphology manipulation and oxygen vacancy doping for enhancement of field emission.

The partially reduced TiO(2) nanotube arrays (TNAs) are prepared via an uncomplicated and low-cost liquid phase reduction strategy using NaBH(4) as the reducing agent. By controlling and adjusting the reduction temperatures from 30 to 90 °C, the reduction treatment can not only change their surface morphology but also introduce oxygen vacancies into them, resulting in an optimized morphology, elevated Fermi-level, reduced effective work function and improved conductivity of the TNAs. Meanwhile, the thermal and long-term stability of oxygen vacancy are also investigated, indicating that the oxygen vacancies retain long-term stability from room temperature up to 150 °C. More interesting, partially reduced TNAs show drastically enhanced field emission (FE) performances including substantially decreased turn-on field from 18.86 to 1.53 V µm(-1), a high current density of 4.00 mA cm(-2) at 4.52 V µm(-1), and an excellent FE stability and repeatability. These very promising results are attributed to the combination of the optimized morphology and introduced oxygen vacancies, which can increase FE sites, reduce effective work function and increase conductivity.

Positive feedback regulation of a Lycium chinense-derived VDE gene by drought-induced endogenous ABA, and over-expression of this VDE gene improve drought-induced photo-damage in Arabidopsis.

Violaxanthin de-epoxidase (VDE) plays an important role in protecting the photosynthetic apparatus from photo-damage by dissipating excessively absorbed light energy as heat, via the conversion of violaxanthin (V) to intermediate product antheraxanthin (A) and final product zeaxanthin (Z) under light stress. We have cloned a VDE gene (LcVDE) from Lycium chinense, a deciduous woody perennial halophyte, which can grow in a large variety of soil types. The amino acid sequence of LcVDE has high homology with VDEs in other plants. Under drought stress, relative expression of LcVDE and the de-epoxidation ratio (Z+0.5A)/(V+A+Z) increased rapidly, and non-photochemical quenching (NPQ) also rose. Interestingly, these elevations induced by drought stress were reduced by the topical administration of abamine SG, a potent ABA inhibitor via inhibition of NCED in the ABA synthesis pathway. Until now, little has been done to explore the relationship between endogenous ABA and the expression of VDE genes. Since V serves as a common precursor for ABA, these data support the possible involvement of endogenous ABA in the positive feedback regulation of LcVDE gene expression in L. chinense under drought stress. Moreover, the LcVDE may be involved in modulating the level of photosynthesis damage caused by drought stress. Furthermore, the ratio of (Z+0.5A)/(V+A+Z) and NPQ increased more in transgenic Arabidopsis over-expressing LcVDE gene than the wild types under drought stress. The maximum quantum yield of primary photochemistry of PSII (Fv/Fm) in transgenic Arabidopsis decreased more slowly during the stressed period than that in wild types under the same conditions. Furthermore, transgenic Arabidopsis over-expressing LcVDE showed increased tolerance to drought stress.

Enhancement of the field emission from the TiO2 nanotube arrays by reducing in a NaBH4 solution.

A mass of oxygen vacancies are successfully introduced into TiO2 nanotube arrays using low-cost NaBH4 as a reductant in a liquid-phase environment. By controlling and adjusting the reduction time over the range of 0-24 h, the doping concentration of the oxygen vacancy is controllable and eventually reaches saturation. Meanwhile, the thermal stability of oxygen vacancies is also investigated, indicating that part of the oxygen vacancies remain stable up to 250 °C. In addition, this liquid-phase reduction strategy significantly lowers the requirements of instruments and cost. More interesting, reduced TiO2 nanotube arrays show drastically enhanced field emission performances including substantially decreased turn-on field from 25.01 to 2.65 V/µm, a high current density of 3.5 mA/cm(2) at 7.2 V/µm, and an excellent field emission stability and repeatability. These results are attributed to the oxygen vacancies obtained by reducing in NaBH4 solution, resulting in a reduced effective work function and an increased conductivity.

[Preventive effect of ganlong capsule on chronic alcoholic hepatic injury in rats].

OBJECTIVE: To study the preventive effect of Ganlong capsule on chronic alcoholic hepatic injury in rats and its mechanism. METHOD: The rat chronic hepatic injury model was induced by intragastrically administered with gradient alcohol, once a day for 12 weeks. Efforts were made to detect the content of ALT, AST, TG, CHO, TNF-alpha in rat serum and GSH, SOD, MDA, ADH, Alb in hepatic tissues were detected, conduct a hepatic pathological examination, and pathological injury grading for livers. RESULT: Ganlong capsule could reduce the content of ALT, AST, TG in blood serum, MDA in hepatic tissues (P < 0.05), and enhance the activities of antioxidants such as SOD and GSH in hepatic tissues (P < 0.05). According to the liver histopathological observation, most structures of hepatic lobules in the model group were destroyed, with disordered liver cell cords, diffuse fat empty bubbles of different sizes in cytoplasm, focal necrosis and infiltration of inflammatory cells. All of treatment groups showed alleviation in rat liver injury to varying degrees. CONCLUSION: Ganlong capsule has a significant preventive effect to chronic alcoholic hepatic injury in rats.

A coupled two-dimensional main chain torsional potential for protein dynamics: generation and implementation.

Main chain torsions of alanine dipeptide are parameterized into coupled 2-dimensional Fourier expansions based on quantum mechanical (QM) calculations at M06 2X/aug-cc-pvtz//HF/6-31G** level. Solvation effect is considered by employing polarizable continuum model. Utilization of the M06 2X functional leads to precise potential energy surface that is comparable to or even better than MP2 level, but with much less computational demand. Parameterization of the 2D expansions is against the full main chain torsion space instead of just a few low energy conformations. This procedure is similar to that for the development of AMBER03 force field, except unique weighting factor was assigned to all the grid points. To avoid inconsistency between quantum mechanical calculations and molecular modeling, the model peptide is further optimized at molecular mechanics level with main chain dihedral angles fixed before the calculation of the conformational energy on molecular mechanical level at each grid point, during which generalized Born model is employed. Difference in solvation models at quantum mechanics and molecular mechanics levels makes this parameterization procedure less straightforward. All force field parameters other than main chain torsions are taken from existing AMBER force field. With this new main chain torsion terms, we have studied the main chain dihedral distributions of ALA dipeptide and pentapeptide in aqueous solution. The results demonstrate that 2D main chain torsion is effective in delineating the energy variation associated with rotations along main chain dihedrals. This work is an implication for the necessity of more accurate description of main chain torsions in the future development of ab initio force field and it also raises a challenge to the development of quantum mechanical methods, especially the quantum mechanical solvation models.