提取量子化学参数来表征苯甲酸类化合物的结构 ,应用多元回归方法和人工神经网法在该类化合物的结构和 p Ka 值间构造了二维空间的数学模型 ,并进一步运用 Co MFA法在三维空间进行研究。人工神经网络法和 Co MFA法获得了比较好的结果 ,...提取量子化学参数来表征苯甲酸类化合物的结构 ,应用多元回归方法和人工神经网法在该类化合物的结构和 p Ka 值间构造了二维空间的数学模型 ,并进一步运用 Co MFA法在三维空间进行研究。人工神经网络法和 Co MFA法获得了比较好的结果 ,同时 ,讨论了空间作用和静电作用对 p Ka值的影响。展开更多
A Monte Carlo simulation method was developed for atomic level calculation of the solvent accessible surface(SAS) area of a protein. As an example, the accessibility value of each atom, as well as all the residues ...A Monte Carlo simulation method was developed for atomic level calculation of the solvent accessible surface(SAS) area of a protein. As an example, the accessibility value of each atom, as well as all the residues of lysozyme was calculated using this method. The calculated accessibility values were applied to the prediction of intrinsic pK a volumes of Asp52 and Glu35, two embedded residues in the active site of lysozyme. In previous methods, the two active site residues were treated as an entity in calculating the overall free electrostatic energy, with results showing great deviation from the experimental data. With atomic level observation, we revealed that each of these two residues has an exposed ionic atom. A more satisfactory result was obtained by taking this into account. A calculated titration curve closer to the experimental one was obtained by using these more accurately calculated pK a value. Results indicated that individual atoms on embedded residues contributed significantly to overall electrostatic properties.展开更多
文摘A Monte Carlo simulation method was developed for atomic level calculation of the solvent accessible surface(SAS) area of a protein. As an example, the accessibility value of each atom, as well as all the residues of lysozyme was calculated using this method. The calculated accessibility values were applied to the prediction of intrinsic pK a volumes of Asp52 and Glu35, two embedded residues in the active site of lysozyme. In previous methods, the two active site residues were treated as an entity in calculating the overall free electrostatic energy, with results showing great deviation from the experimental data. With atomic level observation, we revealed that each of these two residues has an exposed ionic atom. A more satisfactory result was obtained by taking this into account. A calculated titration curve closer to the experimental one was obtained by using these more accurately calculated pK a value. Results indicated that individual atoms on embedded residues contributed significantly to overall electrostatic properties.
