硫氧还蛋白中天冬氨酸残基pKa位移的计算研究：平行取样和溶剂模型的作用
Computational Study of pKa shift of Aspartate residue in Thioredoxin: Role of Configurational Sampling and Solvent Model
摘要：
炼金术自由能的计算广泛应用于生物分子体系的pKa值预测和结合自由能的计算。这些计算使用自由能微扰（FEP）或热力学积分（TI）进行。已经做出了许多努力来提高这种计算的准确性和效率，特别是通过提高构象采样。在本文中，我们使用的技术，提高了构象采样的温度加速集体变量的炼金术的转变，并将其应用于预测的pKa的硫氧还蛋白中的掩埋的天冬氨酸26残基。我们讨论的重要性，增强采样的pKa计算。溶剂模型在计算的pKa值的影响也被提出。
英文摘要：
Alchemical free energy calculations are widely used in predicting pKa, and binding free energy calculations in biomolecular systems. These calculations are carried out using either Free Energy Perturbation (FEP) or Thermodynamic Integration (TI). Numerous efforts have been made to improve the accuracy and efficiency of such calculations, especially by boosting conformational sampling. In this paper, we use a technique that enhances the conformational sampling by temperature acceleration of collective variables for alchemical transformations and applies it to the prediction of pKa of the buried Asp 26 residue in thioredoxin protein. We discuss the importance of enhanced sampling in the pKa calculations. The effect of the solvent models in the computed pKa values is also presented.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
