当前位置：
X-MOL 学术
›
J. Comput. Chem.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
A quick solvation energy estimator based on electronegativity equalization
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2022-05-19 , DOI: 10.1002/jcc.26894 Sergei F Vyboishchikov 1
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2022-05-19 , DOI: 10.1002/jcc.26894 Sergei F Vyboishchikov 1
Affiliation
|
ESE-EE (Easy Solvation Estimation with Electronegativity equalization) is a quick method for estimation of solvation-free energies ΔGºsolv, which uses a thoroughly fitted electronegativity equalization (EE) scheme to obtain atomic charges, which are further employed in a scaled noniterative COSMO-like calculation to evaluate the electrostatic component of ΔGºsolv. Nonelectrostatic corrections including adjustable parameters are also added. For neutral solutes, ESE-EE yields a mean absolute error (MAE) in ΔGsolv° of 1.5 kcal/mol for aqueous solutions; 1.0 kcal/mol for nonaqueous polar protic solvents; 0.9 kcal/mol for polar aprotic solvents; and about 0.6 kcal/mol for nonpolar solvents. Since ESE-EE only requires a molecular geometry as input for a ΔGºsolv prediction, it can be utilized for a rapid screening of ΔGºsolvfor large neutral molecules. However, for ionic solutes, ESE-EE yields larger errors (typically several kcal/mol) and is recommendable for preliminary estimations only. Upon a special refitting, ESE-EE is able to yield partition coefficients with a good accuracy.
中文翻译：
基于电负性均衡的快速溶剂化能量估计器
ESE-EE（Easy Solvation Estimation with Electronegivity equalization）是一种快速估计无溶剂化能量 Δ Gº solv的方法，它使用完全拟合的电负性均衡 (EE) 方案来获得原子电荷，这些原子电荷进一步用于缩放非迭代类 COSMO 计算以评估 Δ Gº solv的静电分量。还添加了包括可调参数在内的非静电校正。对于中性溶质，ESE-EE 对水溶液产生的ΔG solv °平均绝对误差 (MAE)为 1.5 kcal/mol ；非水极性质子溶剂为 1.0 kcal/mol ；0.9 kcal/mol极性非质子溶剂；非极性溶剂约为 0.6 kcal/mol 。由于 ESE-EE 仅需要分子几何结构作为 Δ Gº solv预测的输入，因此它可用于快速筛选大中性分子的 Δ Gº solv 。然而，对于离子溶质，ESE-EE 会产生较大的误差（通常为几 kcal/mol），建议仅用于初步估计。经过特殊改装，ESE-EE能够产生具有良好准确性的分配系数。
更新日期：2022-05-19
中文翻译：
基于电负性均衡的快速溶剂化能量估计器
ESE-EE（Easy Solvation Estimation with Electronegivity equalization）是一种快速估计无溶剂化能量 Δ Gº solv的方法，它使用完全拟合的电负性均衡 (EE) 方案来获得原子电荷，这些原子电荷进一步用于缩放非迭代类 COSMO 计算以评估 Δ Gº solv的静电分量。还添加了包括可调参数在内的非静电校正。对于中性溶质，ESE-EE 对水溶液产生的ΔG solv °平均绝对误差 (MAE)为 1.5 kcal/mol ；非水极性质子溶剂为 1.0 kcal/mol ；0.9 kcal/mol极性非质子溶剂；非极性溶剂约为 0.6 kcal/mol 。由于 ESE-EE 仅需要分子几何结构作为 Δ Gº solv预测的输入，因此它可用于快速筛选大中性分子的 Δ Gº solv 。然而，对于离子溶质，ESE-EE 会产生较大的误差（通常为几 kcal/mol），建议仅用于初步估计。经过特殊改装，ESE-EE能够产生具有良好准确性的分配系数。
京公网安备 11010802027423号