In this study, we compared the contributions of polar and nonpolar interactions to the solvation free energy of a solute in solvent, which is decomposed into four different terms based on the nature of interactions: (i) electrostatic solvation free energy term counting for the work done to move solute charges from fixed points in some reference environment to their configuration positions in solvent; (ii) solute–solvent van der Waals dispersion interactions; (iii) change on solvent–solvent interactions and solvent entropy due to reorganization of solvent around solute cavity in solvent; and (iv) compensation of electrostatic forces acting on the dielectric surface boundary between solvent and solute. We compared these contributions to each other for a data set of 573 proteins, which were prepared using CHARMM22 and AMBER force fields. In addition, we compared the calculated with experimental hydration free energies for a data set of 642 small molecules, which were prepared using the general AMBER force field. Our results indicated the significance of each term to the total solvation free energy.

Redona Izairi

Hiqmet Kamberaj

Journal of Chemical Information and Modeling

JOURNAL OF CHEMICAL INFORMATION AND MODELING 发表论文报告化学信息学和分子建模领域的新方法和/或重要应用。具体主题包括化学数据库的表示和基于计算机的搜索、分子建模、新材料、催化剂或配体的计算机辅助分子设计、化学软件的新计算方法或有效算法的开发，以及包括生物分析在内的生物制药化学活动和其他与药物发现相关的问题。精明的化学家、计算机科学家和信息专家关注本月的富有洞察力的研究、编程创新和软件评论，以跟上这个完整的、多学科领域的进步。作为订阅者，您将了解数据库搜索系统、图论在化学问题中的应用、子结构搜索系统、模式识别和聚类、化学和物理数据分析、分子建模、图形和自然语言界面、文献计量和引文分析以及综合设计和反应数据库。

The Journal of Chemical Information and Modeling publishes papers that report new methods and significant applications in the fields of cheminformatics and molecular modeling. Specific topics include the representation of chemical databases and computer-based searches, molecular modeling, computer-aided molecular design of new materials, catalysts, or ligands, the development of new computational methods or efficient algorithms for chemical software, as well as research related to biopharmaceutical chemistry activities and other drug discovery issues. This journal attracts chemists, computer scientists, and information specialists who are interested in insightful research, programming innovations, and software reviews to keep up with advancements in this comprehensive, multidisciplinary field. As a subscriber, you will learn about database search systems, the application of graph theory to chemical problems, substructure search systems, pattern recognition and clustering, chemical and physical data analysis, molecular modeling, graphical and natural language interfaces, bibliometrics and citation analysis, as well as integrated design and reaction databases.

《Journal of Chemical Information and Modeling》发表关于化学信息学和分子建模领域的新方法和重要应用的论文。具体主题包括化学数据库的表示与计算机搜索、分子建模、新材料、催化剂或配体的计算机辅助分子设计、化学软件的新计算方法或有效算法的开发，以及生物制药化学活动和药物发现相关问题的研究。该期刊吸引了化学家、计算机科学家和信息专家关注本月的研究成果、编程创新和软件评测，以跟上这一多学科领域的进展。作为订阅者，您将了解数据库搜索系统、图论在化学问题中的应用、子结构搜索系统、模式识别与聚类、化学和物理数据分析、分子建模、图形和自然语言界面、文献计量与引文分析，以及综合设计与反应数据库等内容。

Comparison Study of Polar and Nonpolar Contributions to Solvation Free Energy

This study compared the contributions of polar and nonpolar interactions to the solvation free energy of a solute in solvent, which is decomposed into four different terms based on the nature of interactions.

Category	Quartile
化学	2
化学, 药物化学	2
化学, 化学综合	2
化学, 计算机信息系统	3
化学, 计算机跨学科应用	3

Comparison Study of Polar and Nonpolar Contributions to Solvation Free Energy

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Journal Info

Category	Quartile
COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS	1