分子模拟

眼内自身抗原的分子模拟机制可引起自身免疫反应。

The molecular mimicry mechanism of ocular autoantigens serves to drive the chronic autoimmune process .

这种分子模拟，意即当免疫系统对口腔感染有反应时，它也同时攻击了机体的蛋白质，因此导致了动脉疾病的发生。

This molecular mimicry means that when the immune system reacts to oral infection , it also attacks host proteins , causing arterial disease .

C6~+正碳离子异构化的分子模拟

Molecular simulation studies on the isomerization of c_6 ~ + carbenium ions

氯化钠水溶液的MonteCarlo分子模拟研究

Study on Aqueous Solution of NaCl with Monte Carlo Computer Simulation

水-甲醇体系的MonteCarlo分子模拟

Monte Carlo Molecular Simulation for Water-Methanol System

用分子模拟方法研究HIV-1整合酶与抑制剂及病毒DNA的相互作用

Study on the Interactions between HIV-1 Integrase with Inhibitors and Viral DNA with Molecular Simulation Approaches

分子模拟在SBS改性沥青中的应用

Application of molecular simulation for study of SBS modified asphalt

高压Na2O-SiO2系输运性质反常的分子模拟

Transport Property Anomalies under High Pressure in Molten Na_2O-SiO_2 Binary System Studied by Molecular Dynamics Simulation

NPT系综MonteCarlo分子模拟方法的改进

An improved technique of Monte Carlo simulation in NPT ensemble

用分子模拟技术（MolecularModeling）对离子对体系的立体结构进行了研究，为理解离子对体系的各种物理化学行为提供了重要的参考。

The ion pair system has been modeled using the Molecular Modeling technique , providing some important information for understanding the physicochemical behaviors of the ion pair systems .

用实验吸附等温线和计算机分子模拟表征中孔分子筛MCM-41

Characterization of Mesoporous MCM-41 Adsorbents by Computer Simulation and Adsorption Isotherm

水解-水热体系中同质异构TiO2纳米晶生成机理的分子模拟研究

Computation researches of molecular simulation on the principle of producing tautomerism tio_2 nanometer crystal in hydrolytic-hydrothermal system

介孔材料内反应平衡的分子模拟及天然气CH4/CO2体系分离的实验和模型化

Adsorption and Chemical Equilibria on Porous Materials by Molecular Simulation and Separation of CH_4 / CO_2 by Experiment and Modeling

采用MS分子模拟技术，系统地模拟了掺杂纳米α-Al2O3和SiO2聚酰亚胺复合材料的结构和性能。

The structure and properties of polyimide compositive material by doping nanometer α - Al_2O_3 and SiO_2 are simulated by using MS molecular modeling technology .

分子模拟软件MOE及其在药物发现中的应用示例

Concise applications of molecular modeling software-MOE

基于分子模拟方法的HEDP阻垢机理研究

Research of the HEDP Inhibition Based on Molecular Modeling

改性SAPO-34催化性能的分子模拟研究

Molecular Simulation on Catalytic Performance of Modified SAPO-34

基于Java3D的生物大分子模拟可视化系统

A Visualization System of Bio-Molecular Simulation Based on Java 3D

采用分子模拟方法考察表面活性剂与蛋白质分子之间的相互作用及其对蛋白质折叠过程热力学特性的影响，蛋白质分子构建采用HP模型并引入了方阱类势函数。

The molecular interaction between protein and surfactant and its implication on the refolding of the protein in vitro was investigated by using the simple lattice model with dynamic Monte Carlo simulation and canonical ensemble .

用Java3D技术开发基于网络的分子模拟可视化系统

Developing visualization system of molecular simulation by using Java 3D technology based on network

从结晶角度出发对柴油低温性能方面的研究进展进行了综述，包括X射线衍射法、光学显微技术、热力学研究、热分析技术和分子模拟技术等测试技术的应用。

The advances in the research of cold flow properties of diesel fuel based on the crystallization of wax in diesel fuel were reviewed , including the application of the technology of XRD , DSC , photomicrography , thermodynamics and molecular simulation .

利用分子模拟，以一种C30分子为例，研究了聚α-烯烃合成基础油在流体润滑和边界润滑时不同表现。

The performances of poly-alpha-olefin base oil under fluid lubrication and boundary lubrication were discussed .

偶极定向能采用空间取向平均和微扰理论处理，并用MonteCarlo分子模拟数据进行了验证；

The dipole-dipole energy for polar molecules is treated as an average of space orientation . The Helmholtz free energy contribution of dipole moment is deduced from the perturbation theory also and tested by Monte Carlo molecular simulation data .

核磁共振和分子模拟法研究三萜皂苷AnemosideA3在溶液中的三维结构

Determination of the three-dimensional structure of Anemoside A_3 in solution by NMR and molecular simulation

CH4部分氧化制取合成气是近年来C1化学的热点研究课题之一，本文采用计算机分子模拟技术对该过程中的若干关键过程进行了计算与分析。

In recent years , the research for Partial Oxidation of Methane to syngas is a highlight in C1 chemistry . A series of key processes in POM are calculated and discussed by computer molecular simulation technique in this paper .

由巨势最小原理确定Lennard-Jones（LJ）流体在狭缝中的密度分布和过剩吸附量，所得结果与分子模拟数据吻合良好。

The density profiles and the excess adsorption for Lennard-Jones ( LJ ) fluid inside slit pores were determined by minimizing the grand potential and the results agreed well with the simulation data .

在温度为300k，氢气本体对比密度范围为0.2～0.7条件下，计算了三种不同尺寸的碳纳米管氢气吸附的密度分布，其密度泛函计算结果与计算机分子模拟数据完全一致。

The density profiles in three sizes of tubes at 300 K and reduced bulk density from 0.2 to 0.7 for pure hydrogen are obtained . The theoretical calculations are in good agreement with the molecular simulation results . contrasting ;

运用分子模拟的计算方法，模拟了羟基亚乙基二膦酸（HEDP）分子在方解石{104}面上扭折点处的吸附，以及方解石{104}面上扭折点附近碳酸钙分子的沉积过程。

The 1-hydroxy ethylidene-1,1-diphosphonic acid ( HEDP ) adsorption at the kink site on { 104 } plane of calcite crystallite and the deposition of CaCO_3 near that kink site have been simulated by the computational method of the molecular modeling .

分子模拟方法在聚酰亚胺结构与性能关系研究中的应用

Molecular simulation approach in the study of structure-property relationship of polyimides

流体混合物超额性质的分子模拟研究

Monte Carlo Simulation Study of the Excess Properties of Fluid Mixtures