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- FEP method presents good consistency with the experimental result in computing the binding free energy of single GM1 ganglioside to B subunit. 3. 使用全原子分子动力学模拟了霍乱毒素B子单元的结合位点的柔性，并利用FEP(Free Energy Perturbation)的方法计算了单配体与单个B子单元在水溶液中的结合自由能，在定量上较好的与实验结果相符。
- Keywords MM/PBSA;molecular dynamics;binding free energy;EGFR; 分子动力学;结合自由能;EGFR;
- The Prediction of Binding Free Energies for a Group of Trypsin Inhibitors 一组胰蛋白酶抑制剂结合自由能的预测
- binding free energy 结合自由能
- The water stored behind a dam has free energy. 蓄在水闸内的水具有自由能。
- Surface Free Energy and Solid-Liquid Slippage. 界面自由能与滑移。
- The free energy increases monotonically with increasing radius. 自由能随半径的增大而单调地增加。
- Free energy calculation is a challenge problem in MD. 现在有不少方法。比如热力学积分法。
- A free energy level. 未被占据的能量极
- This quantity is positive with respect to the free energy of the bulk condensed phase. 对于主体凝结相的自由能来说，这个量是正的。
- As the concentration of solvated chains increases with decreasing distance, the free energy of the system increases. 随着距离的减小溶解链段的浓度升高,体系的自由能也随之升高。
- In depicting reaction coordinates it is more customary to plot the free energy on the vertical axis. 在绘画反应坐标图时，较通行的是把自由能画在纵轴上。
- We arrived at the DFT for Lennard-Jones fluid by constructing the excess free energy with MFMT and high-order FMSA. 通过采用MFMT和高阶FMSA展开分别表示硬球排斥和色散吸引作用对Helmholtz自由能泛函的贡献，得到了LJ流体的密度泛函方法。
- By taking use of the limit of entropy density on free energy density,it deduces changing rate of entropy density. 利用熵密度对自由能密度的限制,导得熵密度变化率。
- If so, you may be eligible to receive a free energy saving kit from BC Hydro. Please enter here for details. 假如都是的话，您可以获得卑斯水电送出的免费节能包。详情请进卑斯水电的网站。
- Bind down the ropes around the load on the lorry. 把绕在卡车上货物外面的绳子扎紧。
- This paper proposes a method for domain delineation based on the maximum refolding free energy. 本文通过计算去折叠自由能来实现对蛋白质结构域的划分。
- The next stage in the economic shock therapy will be freeing energy prices. 振兴经济的下一阶段措施将会是放宽能源价格限制。
- Objective: Haptoglobin (Hp) is a plasma protein that binds free hemoglobin, thereby inhibiting hemoglobin-induced oxidative damage. 目的：触珠蛋白是一种能与游离的血红蛋白结合的血浆蛋白，因而抑制血红蛋白诱导的氧化破坏。
- Bind the rope fast lest it should come loose. 把绳子绑牢，免得它松脱。
