分子力场

分子力场进展

Progress in molecular force field

计算化学的模拟已经成为一个重要的工具，其模拟的结果很大程度上取决于所采用的分子力场的优劣。

Simulation of computational chemistry has been an important tool , while simulation results depend on the quality of the molecular force field .

方法采用比较分子力场分析（CoMFA）方法。

Methods Chemical synthesis combined with comparative molecular field analysis ( CoMFA ) .

利用比较分子力场分析法分别建立了可提示具有高活性及高选择性的5-HT再摄取抑制剂分子结构信息的三维定量构效关系模型。

By using the comparative molecular field analysis ( CoMFA ), a3D-QSAR model was established to display the relationship between structure and the potency for inhibition of5-HT uptake .

α1-AR拮抗剂DDPH类似物的比较分子力场分析

Comparative Molecular Field Analysis ( CoMFA ) of α _1-Adrenocepter Antagonist DDPH and Its Analogues

利用3D－QSAR中的比较分子力场分析法（CoMFA）研究了标题化合物的定量构效关系。通过不同探针与空间网格点间隙的对比研究，发现以、空间网格点间隙20nm结果为最优。

In this paper , we studied the quantitative structure-activity relationship ( QSAR ) of 1-cyclopropyl-5,7,8-substitute-6-fluoro-1,4-dihydrogen-4-oxo-3-quinoline acid with CoMFA ( Comparative Molecular Field Analysis ) of 3D-QSAR .

为了系统的研究该类化合物的构效关系，作者利用质子探针、sp~3杂化的CH3探针、Fe~（2+）探针进行比较分子力场分析，得到了稳定有效的模型。

To systemic study the three dimensional structure-activity relationship of QHS ' derivatives , an efficient , steady model is built to carry out comparative molecular field analysis using proton probe , CH3 probe and Fe ~ ( 2 + ) probe .

该模型符合极化力场的要求，杨等人据此建立了应用于模拟蛋白质体系的浮动电荷力场（原子-键电负性均衡方法与力场相结合模型），即ABEEM／MM分子力场。

The ABEEM / MM model ( atom-bond electronegativity equalization method fused into molecular mechanics ) is built for protein . The Lennard-Jones and torsional parameters were optimized to be consistent with the ABEEM / MM fluctuating charge electrostatic potential .

选择适于有机高分子的DREIDING分子力场，根据模型的原子类型，参照文献数据修改其力场参数。

DREIDING was chosed as force field and its parameters is modified according to the published data .

方法和结果：利用比较分子力场方法，建立了IIb／IIIa受体拮抗剂的三维定量构效模型。

METHODS AND RESULTS : A series of 16 GPIIb / IIIa antagonists were investigated with the aim of developing a 3D QSAR model using comparative molecular field analysis ( CoMFA ) .

但是将该力场在不同的温度下进行计算时，却无法得到相同温度下的重现精度，表明IBI方法确定的粗粒化分子力场在温度穿越性方面存在缺陷。

However , this CG force fields , obtained from a specific temperature with IBI method , show some defects in the ability of temperature crossing , through the tests at the various temperatures .

运用三维定量结构活性关系分析方法比较分子力场分析法（CoMFA），研究了青蒿素醚类和酯类衍生物的理化性质与抗疟活性的关系。

Comparative molecular field analysis ( CoMFA ), a three-dimensional quantitative structure-activity relationship ( 3D-QSAR ) paradigm , was used to study the correlations between the physicochemical properties and the in vitro activities of a series of ether and ester analogs of artemisinin .

采用比较分子力场分析法（CoMFA）和比较分子相似性指数分析法（CoMSIA），系统地研究了40个苯并呋喃类N-肉豆蔻酰基转移酶（NMT）抑制剂的三维定量构效关系。

Using comparative molecular field analysis ( CoMFA ) and comparative molecular similarity indices analysis ( CoMSIA ), three dimensional structure-activity relationship ( 3D-QSAR ) studies were carried out on a series of benzofuran N-myristoyl transferase ( NMT ) inhibitors .

通过比较分子力场法（CoMFA）研究可以指导1,2,4-oxadiazole类非季铵肟胆碱酯酶重活化剂新化合物的合成，可能得到活性更高的复能剂。

They act on the aromatic residues of AChE by Π - Π conjugation . ( 4 ) The reached results by Comparative Molecular Field Analysis ( CoMFA ) is useful to design new higher efficacy derivatives for 1 , 2 , 4-oxadiazole class nonquaternary Cholinesterase Reactivators .

多原子分子力场的量子化学研究

Quantum chemical study on force helds of polyatomic molecules and molecular ions

氢键缔合体的分子力场和振动光谱的研究

The Molecular Force Fields and Vibrational Spectra of Intermolecular Hydrogen Bonded Molecules

醛酮类化合物的分子力场参数推导及热力学性质计算

Force Field Development and Predictions of Thermodynamic Properties for Aldehydes and Ketones

模型势函法计算多原子分子力场的研究

Research in the Calculation of Force Field of Polyatomic Molecule Utilizing Model Potential Function Method

最后对辣椒素&一种新的具有止痛效果的先导化合物进行了构效关系的研究，虽然没有得到辣椒素受体的结构，但是比较分子力场方法提供了一个相对可靠的研究模型。

At last , the 3D-QSAR of Capsaicin , a new kind of compond with analgetic activity was studied .

应用从头计算和ABEEM/MM浮动电荷分子力场研究腺嘌呤的水合作用

Studies on the Hydration of Adenine in Terms of Ab Initio and ABEEM / MM Fluctuating Charge Molecular Force Field

本论文研究以分子力场为核心的计算化学方法在高分子和表面活性剂中的应用。

In this thesis , we have studied the applications of polymer and surfactant with the force field as the core .

利用原子键电负性均衡结合分子力场方法（ABEEM/MM）对五种环多肽晶体进行了研究。

The ABEEM / MM ( atom-bond electronegativity equalization fused into molecular mechanic ) fluctuating charge model was applied to simulate five realistic cyclic peptides .

工作涉及到分子力场的确立，用计算化学位的方法预测高分子储水量以及表面活性剂表面张力和薄膜稳定性的预测。

The research topics involve the establishment of fragment rule in force field , water storage calculation of polymer , predictions of surface tension and foam stability .

介绍了用于计算化学和材料科学领域的计算软件，以及可用于高分子体系的分子力场。

The computational software in the fields of computational chemistry and materials science , and the molecular force fields which have been employed in polymer systems , were presented .

研究发现基于第一原理的烷烃分子力场，可以比较准确的预测包括混合物在内的分子的多种热力学性质，其计算精度较现有力场有明显的改善。

The multiple thermodynamic properties of pure alkanes and mixture can be accurate predicted by the ab initio based force field and great improvements were obtained compared with existing force field .

分子力场，采样方法以及计算机硬件的发展使得现在可以模拟更大的分子体系，获得更精确结果。

With the progress of empirical force field , sampling methods and computer hardware , larger molecular systems can be simulated and more precise results would be obtained currently than before .

分子力场的一般形式、分子力场参数的确定、几类常见的分子力场，并对量子力场的确定、分子力场发展的最新动态以及位能函数的重要性和作用进行了讨论。

Close attention have also been paid to the derivation of quantum mechanical force field , the new trends in molecular force field as well as the importance and function of molecular potential energy .

利用基于分子力场的计算模拟方法来预测各种材料在不同条件下的储氢能力，可以为实验合成材料提供理论指导。

Through computer simulation based on the molecular force fields ( FFs ) we predict the hydrogen storage capacity in different condition of various materials , which can provide theoretical guidance for experimental synthetic materials .

多原子分子振动力场的模型势函数方法的进一步研究

Further Study on the Model Potential Fuction Method of Polyatomic Molecule

分子力学力场为高精度的量子力学模型提供了半经验的有效的近似。

Molecular mechanics force fields offer empirical but computationally efficient approximations to quantum-mechanical models .