查询词典 solvation

Furthermore, the results show that geometries of solvated ions closer to the real case would lead more accurate solvation properties.

同时短程作用的量子力学水平处理又会产生新的误差，需采用较高级别的量子力学方法。

Most of the side chains that are predicted incorrectly are surface residues due to the fact that the solvation energy is not considered in the current energy functions.

错误的预测主要来自于一些表面的残基，这是由于我们的模型中还没有考虑溶剂化效应引起的。

Base on the nonequilibrium solvation theory, the numerical calculation formulas for the conductor-like-screening-model have been established.

基于非平衡溶剂化理论，推导了用于非平衡溶剂化能数值计算的类导体屏蔽模型的相关公式。

The computed relative free energies of solvation are comparable, while our model is three to four times faster.

两组溶剂化自由能基本上呈线性关系，但我们的模型的计算效率比SCC-DFTB/COSMO模型快3-4倍。

And the electrostatic contribution is the most important part in the solvation effect, especially for that the solute is charged or highly polarized.

而静电贡献是溶剂化效应中的最重要的一项，尤其当溶质分子带电荷或高度极化时更是如此。

C polymorphism, solvation, or particle size has an important effect on

多晶型，溶剂化，或粒度对生物利用度有较大的影响。

The non-electrostatic contribution to the free energy of solvation was treated in terms of solvent-accessible surface areas.

我们利用蒙特卡洛模拟退火的方法对玻恩模型中的原子半径重新进行了参数化，去拟合60个中性有机化合物以及6个离子化合物的实验测定的溶剂化自由能。

The B3LYP/6-31G** calculations on the tautomerism of clonidine in an aqueous medium using Onsager solvation theory model have shown that the solvent does not change the relative stability of the individual tautomers of this drug and the neutral molecule of clonidine exists as the more stable imino tautomer in the gas and aqueous phases.

Onsager反应场溶剂模型用于水相的计算。

Carbonium ions in solution derive much of their stability from solvation effects and are formed more easily in more polar media.

正碳离子在溶液中由溶剂效应获得更高的稳定性，而且在极性较高的介质中更容易形成。

The one is assigned to transient absorption of the inhomogeneously broadened ground state absorption spectrum, while the other is the response of the solvent to the change of the electron configuration in the excited state due to solvation dynamics of the polar solvent molecules.

认为一个来源于基态吸收谱的非均匀展宽，而另一个则来源于溶剂对于激发态分子结构变化的响应。

Neither the killing of Mr Zarqawi nor any breakthrough on the political front will stop the insurgency and the fratricidal murders in their tracks.

在对危险的南部地区访问时，他斥责什叶派民兵领导人对中央集权的挑衅行为。

In fact,I've got him on the satellite mobile right now.

实际上 我们已接通卫星可视电话了