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分子动力学计算
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  molecular dynamics calculation
     Equilibrium Molecular Dynamics Calculation of the Shear Viscosity of Water at High Temperatures and Pressures
     高温高压下水的剪切粘滞度的平衡分子动力学计算
短句来源
     MOLECULAR DYNAMICS CALCULATION OF THERMODYNAMIC PROPERTIES OF NANOCRYSTALLINE α-IRON
     纳米铁热力学性质的分子动力学计算
短句来源
     This paper has put forward a kind of fast molecular dynamics calculation technology - the calculation method of discrete potential function.
     提出一种快速的分子动力学计算技术——离散化势函数计算方法.
短句来源
     It was discovered that this kind of calculation method can make molecular dynamics calculation quickly about 2.5 times.
     发现使用这种计算方法,可使分子动力 学计算加快约2.5倍.
短句来源
     Using the restained molecular dynamics calculation, the solution nconformation of this molecule was determined.
     通过约束分子动力学计算定出该分子的溶液构象。
短句来源
  “分子动力学计算”译为未确定词的双语例句
     Molecular Dynamics Computation of Binary Alloy Ag_(50)Rh_(50) from Liquid to Amorphous State
     二元合金Ag_(50)Rh_(50)从液态到非晶的分子动力学计算
短句来源
     Structure of molecular dynamics simulated NaF-AlF_3 melt
     NaF-AlF_3系熔盐结构的分子动力学计算
短句来源
     Structures of Small Sulfur Clusters S_n(n=2~8) from Langevin Molecular Dynamics Methods
     硫团簇S_n(n=2~8)结构的朗之万分子动力学计算(英文)
短句来源
     In this thesis, the solution structure of cytb5 mutant V61H was calculated by modern 1D and 2D NMR technology and molecular modeling, and heme environment of cytb5 mutant V45H, V45E, V45Y and P40V was investigated.
     本论文使用了一维和二维核磁共振技术,扭转角空间的分子动力学、约束分子动力学计算方法与三维分子模拟与显示技术分别进行了细胞色素b5突变体V61H溶液结构的计算、细胞色素b5突变体V45H、V45Y、V45E和P40V血红素微环境的NMR研究。
短句来源
     Three - dimensional Structure of Oligodeoxyribonucleotide d(GGTATACC)_2 in Solution Simulated by Distance Restrained Molecular Dynamic Calculations
     距离约束分子动力学计算低聚核苷酸d(GGTATACC)_2溶液中三维结构
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  相似匹配句对
     The Dynamics of Molecular Motor
     分子马达动力学
短句来源
     Molecular Chiral Dynamics
     分子手性动力学
短句来源
     AB INITIO MOLECULAR DYNAMICS
     从头计算分子动力学
短句来源
     10 ?
     分子
短句来源
     The Calculational Simulation of Molecule Reaction Dynamics
     分子反应动力学计算机模拟
短句来源
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  molecular dynamics calculation
Molecular dynamics calculation of the sticking coefficient of gases to surfaces
      
Molecular dynamics calculation of half-lives for thermal decay of Lennard-Jones clusters
      
The formation in water of highly stable hydrated clusters (Ih symmetry group) and microcrystals (Th symmetry group) from C60 fullerenes is theoretically predicted using a molecular dynamics calculation.
      
Preliminary results are reported of a molecular dynamics calculation of free energy variations during the dissociation of an antigen-antibody complex, hen egg-white lysozyme - Fab D1.3, using atomic coordinates determined by the group of R.
      
Finally, the experimental results for bulk GaAs andVAs- compare well in a qualitative manner with the momentum distributions that result from an ab-initio molecular dynamics calculation.
      
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It is known that the site of antigen in rat transforming growth factor α(rTGF-)is in the C ring and the activities of fragments rTGF-(34-43) and rTGF-α(44-50) are strong enough to transform the normal cells. In order to reveal the relationship between its structure and function, a modified 16 residuespeptide fragment of rTGF-α was synthesized. In this paper, NOESYs with different mixing times were recorded. Based on these NOE data and our preceding peper,in which two dimensional NMR techniques were used to assign...

It is known that the site of antigen in rat transforming growth factor α(rTGF-)is in the C ring and the activities of fragments rTGF-(34-43) and rTGF-α(44-50) are strong enough to transform the normal cells. In order to reveal the relationship between its structure and function, a modified 16 residuespeptide fragment of rTGF-α was synthesized. In this paper, NOESYs with different mixing times were recorded. Based on these NOE data and our preceding peper,in which two dimensional NMR techniques were used to assign the proton chemical shifts and the sequence of this modified peptide was checked. The distance constraints of proton pairs were obtained by means of the initial slope approximation. Using the restained molecular dynamics calculation, the solution nconformation of this molecule was determined. In the calcuiation, the dihedral angles and fortion angles from DQF-COSY data were taken as the reference.

已知大鼠T0F-α的抗原部位干C环,且大鼠的TGF—α(34-43)和TGF-α(44-50)均有较强的活性以转化正常细胞。为了揭示其结构与功能关系,合成了大鼠TGF-α修饰16肽。在前文用二维核磁共振技术归属质子谱并验证其一级结构的基础上,本文测定了不同混合时间的二维NOESY谱。根据所得的数据因原始斜率法求出距离约束。通过约束分子动力学计算定出该分子的溶液构象。其中还用DQF-COSY的数据求出二面角作为决定溶液构象的参考。

The scaled a6 initio 6-31G* ESP charges for three kinds of conformations (Ci, D3d, C1) of 18-crown-6 were calculated by MNDO. The conformation energies and structures were calculated by molecular mechanics. The results showed that the changes of charge-distribution in different conformations influenced the conformation energies significantly. Using the electronegative charges, the energies and structures were also obtained from molecular mechanics. The results were in good agreement with those using the MNDO...

The scaled a6 initio 6-31G* ESP charges for three kinds of conformations (Ci, D3d, C1) of 18-crown-6 were calculated by MNDO. The conformation energies and structures were calculated by molecular mechanics. The results showed that the changes of charge-distribution in different conformations influenced the conformation energies significantly. Using the electronegative charges, the energies and structures were also obtained from molecular mechanics. The results were in good agreement with those using the MNDO scaling 6-31G* ESP charges. It suggested that the electronegativities could be used as the force field paratmeters in calculating various conformation energies in molecular mechanics and molecular dynamics.

以柔性大分子18-冠醚-6为研究对象,将MNDO法所得的三种构象的静电势电荷用于分子力学计算,得到了三种构象的能量,同时计算了电负性电荷,亦将其用于分子力学计算,将两种计算结果进行比较发现,有可能将电负性作为分子力学、分子动力学计算的力场参数.

The conformation of 2,3,4-tribenzoyl-1-β-cyano-D-xylopyranose was studied by using molecular modeling. Molecular dynamic calculation revealed that there was a relative high energy barrier between the chair conformations(Ⅰ) and (Ⅱ).Through the combination of molecular mechanics,molecular dynamics and MNDO calculations,a relative low energy conformation,i. e.,a chair conformation with the large benzoyl group in axial position,was obtained.The calculated result was in accordance with the NMR experimental data.

2,3,4-三苯甲酰化-1-β-氰基-D-吡喃木糖构象研究张亮仁,张礼和(北京医科大学天然药物及仿生药物国家重点实验室,北京,100083)关键词吡喃木糖,分子模拟,构象,分子动力学计算碳核苷类化合物是人们广泛关注的一类抗肿瘤抗病毒化合物[1~4]。...

 
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