Supporting data files for "Binding of Biologically Relevant Divalent Cations to Aqueous Carboxylates: Molecular Simulations Guided by Raman Spectroscopy"

Parameter files and typical simulation input files that allow replication of the computational work presented in the paper "Binding of Biologically Relevant Divalent Cations to Aqueous Carboxylates: Molecular Simulations Guided by Raman Spectroscopy", authored by Denilson Mendes de Oliveira, Samual R. Zukowski, Vladimir Palivec, Jérôme Hénin, Hector Martinez Seara, Dor Ben Amotz, Pavel Jungwirth and Elise Duboué-Dijon本数据集提供参数文件与典型模拟输入文件，可用于复现论文《生物相关二价阳离子与水溶液羧酸盐的结合：拉曼光谱指导下的分子模拟》（原文标题："Binding of Biologically Relevant Divalent Cations to Aqueous Carboxylates: Molecular Simulations Guided by Raman Spectroscopy"）中所述的计算研究工作，该论文作者为Denilson Mendes de Oliveira、Samual R. Zukowski、Vladimir Palivec、Jérôme Hénin、Hector Martinez Seara、Dor Ben Amotz、Pavel Jungwirth及Elise Duboué-Dijon。