分子力学

2DNMR与分子力学计算研究带R＿F长链麦芽糖的溶液构象

Determination of conformation of a r_f-maltose in solution by NMR and molecular mechanics calculations

升华温度105～115℃.并且进一步研究了糠酸及其晶体的制备方法、晶体的构象（通过分子力学计算方法）及其热稳定性（通过热重分析法TGA和差热分析法DTA）。

And its configuration , by the method of molecular mechanics and the thermostability by TGA and DTA of the crystal of furoic acid were discussed .

NMR和分子力学法研究溶液中有机分子结构

The Studies of Three-Dimensional Solution Structure of Organic Compounds by Combination NMR Techniques with Molecular Mechanics

乙酰丙酮和1-萘甲酸甲酯加成物C（17）H（18）O4的晶体结构和分子力学计算

Crystal structure and molecular mechanics calculations of the addition product of acetylacetone and methyl 1-naphthoate , c_ ( 17 ) h_ ( 18 ) o_4

运用分子力学（MolecularMechanics；MM）方法分别研究了15种不同水含量的Li-、Na-、K-蒙脱石结构的最优构型和遇水膨胀性能。

Swelling properties and minimum-energy conformation of 15 kinds of lithium - , sodium-and potassium-montmorillonites with different water molecule numbers in interlayer structure were investigated by molecular mechanics simulation .

~（17）O，~（33）SNMR化学位移结构效应的分子力学研究

Molecular Mechanics Studies of the Structure Effect of the ~ ( 17 ) O and ~ ( 33 ) S NMR Chemical Shifts

用MM2分子力学研究轴向配体与咕啉之间的相互作用

Probing the Interaction Between Axial Ligation and Corrin Using MM2 Molecular Mechanism Method

方法利用分子力学随机构象搜索法和混合MonteCarlo方法，对Titin蛋白PEVK片段中的PVAP基序进行构象搜索。

Methods The conformational analysis was carried out by random search and hybrid Monte Carlo method .

在MMPBSA计算中，受体和抑制剂之间的非键相互作用能采用分子力学（MM）的方法得到；

In MM / PBSA calculations , the sum of nonbonded energies between inhibitor and receptor were computed using molecular mechanics ( MM ) .

高岭石吸附乙烯和苯的Delft分子力学研究

Delft Molecular Mechanical Study of the Adsorption of Ethylene and Benzene on Kaolinate

先分别模建了Vh和Vl两个结构域，然后搭建出Fv片段的整体三维结构，并对模建的结构进行了分子力学和动力学优化。

In the paper , the homology modelling of Vh and Vl domains of the Fv fragment is reported .

随后对两种聚合物的纳米压痕实验进行了分子力学模拟，得到了不同尺寸压头作用下PS和POSS-PS的硬度-压痕深度曲线。

With the same approach , the nano indentation simulations of the two polymers are performed . And the hardness versus indentation depth curves under indenters of different sizes are obtained .

生态系统的环分析方法用MM2分子力学研究轴向配体与咕啉之间的相互作用

Loop Analysis in Ecosystem Study . Probing the Interaction Between Axial Ligation and Corrin Using MM2 Molecular Mechanism Method

在微机上实现分子力学模拟B-DNA

The Simulation of B-DNA through Molecular Mechanics in a PC

通过不同电位下，SERS光谱各谱峰相对强度的变化以及分子力学对青蒿素结构的计算和分子图形模拟对青蒿素在银表面上的吸附状态进行研究。

Adsorption orientation of artemisinin on Ag surface was studied using molecular mechanics and SERS spectra by which the effect of electrode voltage on the SERS intensities were observed .

分子力学的研究发现了芘LB膜的可能结构，计算过程和结果可由分子图形程序同步显示。

Molecular mechanics investigation was applied to find the most probable configuration of pyrene LB film , and the calculation processes and results were shown by molecular graphics .

应用分子力学、分子图形学以及量子化学方法研究有机试剂结构及作用机理（Ⅱ）&吡啶偶氮试剂与金属离子螯合的GP理论

Applying Molecular Mechanics , Molecular Graphics and Quantum Chemical Method to Study of Structure and Mechanism of Organic Reagent (ⅱ) & GP Theory for Reaction Between Pyridyl Azo Organic Reagent and Metallic Ion

方法：采用InsightⅡ软件的分子力学和分子动力学程序首先将钙拮抗剂的结构式转化为三维结构，并进行能量优化，使得结构趋于合理。

METHODS : The structures of calcium ion antagonists were conversed from two to three dimensional structure by Insight ⅱ Program . The conversed structures were optimized to the minimum energy by the steepest descent and conjugate gradient methods .

提出了一种建立螺旋锥形f-CNF模型的实用方法，利用分子力学和XRD模拟方法对结构进行分析并与实验数据对比，证明了模型的合理性。

A practical approach to the construction of a cone-helix model for f-CNF is proposed , and then molecular mechanics and X-ray diffraction simulations are performed to evaluate the reliability of the proposed models .

本文报导了以分子力学方法（MM2）对1,8-萜二烯结构优化和构象分析的结果，并与环己烯的构象分析进行了比较，它们的最稳定构象均为半椅式。

This paper reported the optimization of molecular configuration and conformation analysis of limonene by molecular mechanics method ( MM2 ) . The results are compared with the test data and conformation analysis of cyclohexene .

采用低能电子衍射、扫描隧道显微镜、第一性原理密度泛函理论计算以及分子力学计算，分别对不同烷基链取代的喹吖啶酮（QA）分子在Ag（110）基底上的吸附和生长进行了研究。

Low energy electron diffraction , scanning tunneling microscopy , first-principles density-functional theory , and molecular mechanics calculations were used to analyze the adsorption and growth of quinacridone derivatives ( QA ) with alkyl chains of 4 and 16 carbon atoms on an Ag ( 110 ) substrate .

本文以分子力学为基本方法，主要研究了铁表面自组装体系，探讨了分子层次的吸附构象以及吸附的稳定性。扫描电化学显微技术（SECM）是一种具有高空间分辨度的现场电化学新技术。

In this paper , we used molecule mechanics method to study imidazoline and triazole self-assembled film on Fe ( 110 ) . Scanning electrochemical microscopy ( SECM ) is a new electrochemical technology with high space resolving power .

本文应用分子力学和量子化学方法，对44个HEPT类化合物和30个吡喃酮类化合物进行了计算，分析和讨论了其轨道组成和构效关系。

In this thesis , 44 HEPT analogs compounds and 30 Pyranones compounds have been calculated by use of molecular mechanics and quantum chemistry methods . The structure-activity relationship and the components of orbits have been discussed .

用Tripos力场和分子力学方法研究了手性锌卟啉的最低能量构象，并用分子动力学模拟了锌卟啉对氨基酸甲酯的识别过程。

The minimal energy conformation of a chiral zinc (ⅱ) porphyrin was studied by using molecular mechanics method on the basis of Tripos force field . The molecular dynamics simulating was performed to investigate the process of chiral recognition .

应用分子力学研究表面吸附能的可行性

Molecular mechanics ( MM ) study on the surface adsorption energy

用物理学技术研究细胞的分子力学特征

Studies of molecular kinetic characteristics of the cell by using physical techniques

蒙脱石层间结构的分子力学和分子动力学模拟研究

Molecular Mechanics and Molecular Dynamics Simulation Studies of Interlayer Structure in Montmorillonites

1，2，3－三取代的咪唑啉盐还原反应的分子力学及量子化学研究

Molecular mechanics and Quantum Chemistry Study on 1,2,3 ─ trisubstituted imidazolinium reduction

量子力学和分子力学组合方法及其应用

Recent Development and Applications of Combined QM / MM Methods

分子力学在研究浮选药剂与矿物表面作用中的应用

Application of molecular mechanics in studying on flotation reagents interacting with minerals