Free energy simulations of the HyHEL-10/HEL antibody-antigen complex

Free energy simulations are reported for the N31^L-D mutation,both in the HyHEL-10-HEL antibody-lysozyme complex and in theunliganded antibody, using the thermo-dynamic-cycle perturbationmethod. The present study suggests that the mutation would changethe free energy of binding of the complex by –5.6 kcal/mol(unrestrained free energy simulations), by –0.5 kcal/mol(free energy simulations with a restrained backbone) and by1.8 kcal/ mol (Poisson-Boltzmann calculations, which also usea restrained geometry model). A detailed structural analysishelps in estimating the contributions from various residuesand regions of the system. Enhanced recognition of HEL by themutant HyHEL-10 would arise from the combination of thermodynamicallymore favorable conformational changes of the CDR loops uponassociation and subsequent charge pairing with Lys96 in theantigen.     

翻领成型器领口曲线的程序计算展开法

根据翻领成型器领口曲线的数学模型，介绍一种利用计算器复杂公式存贮的特殊功能，预编程序计算相关参数。然后画领口曲线展开图的方法。     

聚电解质溶液分子热力学模型

<正>链状聚电解质由于是长链大分子又有很高的电荷密度,其溶液即使在极低的浓度下仍具有很强的负偏差,与Debye-Huckel理论预测的结果相去甚远。工程上使用的Manning模型认为聚离子的电荷密度有一临界值,当超过临界值时,反离子即凝聚在聚离子表面使其实际电荷密度降至临界值。Nagvekar等在该模型的基础上引入NRTL方程,以计及短程相互作用的贡献。Manning等的方法虽然有一定的物理意义,但临界值的确定缺乏可靠的根据。     

可行性研究财务评价中利息的计算

介绍了可行性研究财务评价中利息计算的内容和方法。     

Prediction of evaporation heat transfer coefficient and pressure drop of refrigerant mixtures

A study on the prediction of heat transfer coefficient (HTC) and pressure drop of refrigerant mixtures is reported. HTCs and pressure drops of prospective mixtures to replace R12 and R22 are predicted on the same cooling capacity basis. Results indicate that nucleate boiling is suppressed at qualities greater than 20.0% for all mixtures and evaporation becomes the main heat transfer mechanism. For the same capacity, some mixtures containing R32 and R152a show 8.0–10.0% increase in HTCs. Some mixtures with large volatility difference exhibit as much as 55.0% reduction compared with R12 and R22, caused by mass transfer resistance and property degradation due to mixing (32.0%) and reduced mass flow rates (23.0%). Other mixtures with moderate volatility difference exhibit 20.0–30.0% degradation due mainly to reduced mass flow rates. The overall impact of heat transfer degradation, however, is insignificant if major heat transfer resistance exists in the heat transfer fluid side (air system). If the resistance in the heat transfer fluid side is of the same order of magnitude as that on the refrigerant side (water system), considerable reduction in overall HTC of up to 20% is expected. A study of the effect of uncertainties in transport properties on heat transfer shows that transport properties of liquid affect heat transfer more than other properties. Uncertainty of 10.0% in transport properties causes a change of less than 6% in heat transfer prediction.     

Estimation of Thermodynamic Properties from Binary Phase Diagram

The general relationship between binary phase diagrams and the thermodynamic properties was system-atically derived without any assumption.A procedure was presented to estimate the thermodynamic proper-ties from the binary phase diagrams.     

基于Ansys的电化学加工辅助阴极设计

根据电化学加工极间间隙电势分布的拉普拉斯方程，提出了一种阴极设计算法－误差调整法。该算法的实现主要采用了Ansys有限元计算软件。计算结果表明：该法计算迭代次数较为适当，对于精度要求不高的电化学加工阴极设计，基于Ansys的辅助阴极设计有效可行。     

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通过对J.J.Arps方程的推导,提出了油气藏产量递减曲线分析的最佳拟合法。用该法可直接求出递减指数N、初始递减率D1及油气递减前的稳定产量Qi,避免了使用试差法的大量运算过程,大大提高了油气藏工程中指标预测的精度。     

烧结通用配料计算软件系统的开发

本文介绍了烧结通用配料计算软件系统的总体结构，软件的功能及其设计特点，该软件已在多个烧结经验中得到成功应用。