molecular modeling

Using Molecular Figure and Computational Chemistry, molecular modeling can build up, bring forth and analyze molecular structure, computing its characters.

分子模拟技术利用分子图形学和计算化学技术来构建、展示和分析分子结构，计算分子性质。

Molecular Modeling Study of Complex Adsorption of Carbon Monoxide on Activated Carbon Loaded with Cuprous Salt

载铜活性炭络合吸附一氧化碳的分子模拟研究

The application of molecular modeling of HLA antigens in unmatched stem cell transplantation for GVHD prediction

不完全相合造血干细胞移植中GVHD的预测研究：模拟HLA抗原结构的比较与应用

Molecular Modeling of Zigzag Carbon Nanotubes and Their Main Application

基于zigzag型碳纳米管分子模型的建立及主要应用

The Mechanisms of the Thermal Decompositions of Tetrazole Derivatives: Molecular Modeling Studies

四唑衍生物热分解机理的分子模拟研究

Molecular modeling computational method proves that the obvious inhibition effect of HEDP comes from the adsorption around kink site.

分子模拟计算证实HEDP的阻垢效果来自扭折点的吸附。

Quantum chemistry methods and molecular modeling technology are the main branches of the computational chemistry.

量子化学方法和分子模拟是计算化学的主要分支.

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.

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 progress of LCC laboratory in research of molecular modeling has been summarized.

总结了十多年来LCC实验室在分子模型化方面的主要研究进展.

Today, their application is much more diverse, tackling massive computational problems in the fields of climate research, molecular modeling, large-scale physical simulations, and even brute force code breaking.

如今，它们的应用更为广泛，可处理气候研究、分子建模、大型物理模拟甚至强力的密码破译等领域内的大量计算问题。