Fully quantum mechanical energy optimization for protein-ligand structure

We present a quantum mechanical approach to study protein-ligand binding structure with application to a Adipocyte lipid-binding protein complexed with Propanoic Acid. The present approach employs a recently develop molecular fractionation with a conjugate caps (MFCC) method to compute protein-ligand interaction energy and performs energy optimization using the quasi-Newton method. The MFCC method enables us to compute fully quantum mechanical ab initio protein-ligand interaction energy and its gradients that are used in energy minimization. This quantum optimization approach is applied to study the Adipocyte lipid-binding protein complexed with Propanoic Acid system, a complex system consisting of a 2057-atom protein and a 10-atom ligand. The MFCC calculation is carried out at the Hartree-Fock level with a 3-21G basis set. The quantum optimized structure of this complex is in good agreement with the experimental crystal structure. The quantum energy calculation is implemented in a parallel program that dramatically speeds up the MFCC calculation for the protein-ligand system. Similarly good agreement between MFCC optimized structure and the experimental structure is also obtained for the streptavidin-biotin complex. Due to heavy computational cost, the quantum energy minimization is carried out in a six-dimensional space that corresponds to the rigid-body protein-ligand interaction.     

Fibers and 3D mesh scaffolds from biodegradable starch-based blends: production and characterization

The aim of this work is the production of fibers from biodegradable polymers to obtain 3D scaffolds for tissue engineering of hard tissues. The scaffolds required for this highly demanding application need to have, as well as the biological and mechanical characteristics, a high degree of porosity with suitable dimensions for cell seeding and proliferation. Furthermore, the open cell porosity should have adequate interconnectivity for a continuous flow of nutrients and outflow of cell metabolic residues as well as to allow cell growth into confluent layers. Blends of corn starch, a natural biodegradable polymer, with other synthetic polymers (poly(ethylene vinyl alcohol), poly(epsilon-caprolactone), poly(lactic acid)) were selected for this work because of their good balance of properties, namely biocompatibility, processability and mechanical properties. Melt spinning was used to produce fibers from all the blends and 3D meshes from one of the starch-poly(lactic acid) blends. The experimental characterization included the evaluation of the tensile mechanical properties and thermal properties of the fibers and the compression stiffness, porosity and degradation behavior of the 3D meshes. Light microscopy picture of 3D meshes.     

Preparation and properties of composites made from rice straw and poly(vinyl chloride) (PVC)

Rice straw was employed for the preparation of lignocellulosic‐poly(vinyl chloride) (PVC) composites. The effect of pretreatment of rice straw, concentration of PVC, pressure as well as pressing temperature on the mechanical properties and water absorption was studied. Also, the effect of lignin as coupling agent on the mechanical properties and water absorption of composite was studied. Composites of rice straw comprising both PVC and a coupling agent offer superior properties compared to those made from only rice straw and PVC. The extent of improvement in the mechanical properties and dimensional stability of composites depended not only on the pretreatment of rice straw, concentration of PVC and lignin but also on pressure and pressing temperature. Copyright © 2004 John Wiley & Sons, Ltd.     

Double Yielding in a Styrene/Butadiene Star Block Copolymer

Summary: The morphology and tensile deformation behaviour of a highly asymmetric styrene/butadiene star block copolymer (polystyrene (PS) content = 74%) containing random PS‐co‐PB (polybutadiene) copolymer as a rubbery phase were investigated. The existence of double yielding, similar to that observed in some semicrystalline polymers, was detected in this nanostructured amorphous polymer. The observed phenomenon may be correlated with two different micromechanical processes taking place at the initial stage of deformation.

The stress‐strain curve of the star block copolymer prepared here (each curve represents a different method). The two yield points are clearly visible (labelled I and II).     

Preparation of modified multi‐walled carbon nanotubes as a reinforcement for epoxy shape‐memory polymer composites

Effectively improving the mechanical properties and thermal resistance of epoxy shape‐memory polymers (ESMPs) without affecting their shape‐memory performance is necessary to expand these polymers in practical applications. In this article, modified multi‐walled carbon nanotubes (MWCNTs) were prepared and used as efficient reinforcement for enhancing the comprehensive properties of ESMPs. Increases of nearly 289% to 444% for impact strength and 112% to 184% for tensile force were obtained by adding only 0.1 to 1 wt% epoxy‐modified MWCNTs. The addition of unmodified and carboxyl‐modified MWCNTs was also investigated but showed less impact on the mechanical properties of the ESMPs than epoxy‐modified MWCNTs. Thermogravimetry analysis (TGA) and dynamic mechanical analyses (DMA) showed that less than 1 wt% modified MWCNTs can enhance the heat resistance of ESMPs greatly. Although the shape recovery time for composite materials increased upon adding the MWCNTs, the entire recovery time was still less than 1 minute, and the shape recovery rate was relatively high, nearly 100%.     

聚丙烯微孔膜基渐变聚合物的制备,结构与性能的研究

以聚丙烯微孔膜为基材，通过扩散控制原位共聚合的方法在人填充了组成沿膜的厚度方向逐渐改变的无规共聚物，Ｘ－光电子能谱（ＸＰＳ）、全反射红外光谱（ＡＴＲ）以及动态粘弹谱的分析结果。说明所制备得到的合膜具有明显的渐变聚合物性质。     

Laser field induced charge transfer: Para-nitroaniline coupled to a quantum mechanical radiation field

Summary We present a preliminary model for describing a solvated intramolecular charge transfer reaction coupled to a quantum mechanical radiation field. Actual calculations of energies and couplings were performed with a recently developed self-consistent reaction field response method. The representation of dressed molecular states is used for calculating state populations for various laser fields. The state populations are sensitive to the properties of the laser field.     

消除夹带溶胀的新液膜操作法

消除夹带溶胀的新液膜操作法曹汉瑾，褚莹，何彦涛，吴子生，严忠（东北师范大学化学系长春１３００２４）关键词液膜，油／水乳液，溶胀，夹带，包裹消除液膜操作中的夹带溶胀对液膜的工业化具有重要意义，夹带溶胀分为包裹溶胀和再液化溶胀。前者是乳状液滴上浮时将水相...     

具有18电子结构的Mg2CoH5纳米晶制备及其储氢性能研究

本文研究了Mg2CoH5纳米晶的制备及其储氢性能。在室温和氩气气氛下,以MgH2和纳米Co为原料,采用球磨法制备了Mg2CoH5纳米晶。对所制备Mg2CoH5的组成、结构和形貌进行了表征,并且对Mg2CoH5的储氢性能进行了研究。实验结果表明,通过该种方法制备了纯度较高(产物纯度为79%)的四方结构Mg2CoH5纳米晶,其形貌呈球形且分布较均匀,最频粒径为80 nm。制备的Mg2CoH5纳米晶具有较低的活化能和较好的吸放氢动力学性能,其放氢的脱附焓和脱附熵分别为-115.0 kJ.mol-1H2和-193.6.1 J.mol-1.K-1H2。再氢化时,在543 K时仅7 min内其吸氢量就达到1.5wt%。     

碳纤维增强聚砜颅骨修补材料的物理力学性能研究

对碳纤维增强聚砜（ＣＦ／ＰＳＵ）颅骨修补材料的物理力学性能进行了研究。结果表明，ＣＦ含量的增加，ＣＦ／ＰＳＵ复合材料的密度ρｃ及ρｖ的变化分别符合公式：ρｃ＝１．２４３＋０．４０５ＷＣＦ及ｌｇρｖ＝１６．７１７－２０．１８８ＷＣＦ（ＷＣＦ为ＣＦ的重量百分数）。当ＣＴ含量在０￣２５（ｗｔ．％）范围内，ＣＦ／ＰＳＵ复合材料的力学性能均随ＣＴ含量的增加而增加。对于ＣＦ含量为３０（ｗｔ．％）的ＣＦ／ＰＳＵ