KKEEVKKEEV(PK)7KEEVKKEEVKK (charged) disordered linker simulations in 10mM CaCl2 with DESAMBER

Classical MD simulations of the disordered linker with sequence KKEEVKKEEV(PK)7KEEVKKEEVKK (charged) disordered linker using DESAMBER force field, run in 10mM CaCl2.Five replicas (mentioned as model01,02,03,04,05) were run with five different initial structures generated with IDPconfGen (Teixeira et al. (2022)).本数据集包含针对带电无序连接区段的经典分子动力学（Classical Molecular Dynamics, MD）模拟数据，目标区段的氨基酸序列为KKEEVKKEEV(PK)7KEEVKKEEVKK，模拟采用DESAMBER力场完成，体系运行于10mM氯化钙溶液中。本次模拟共设置5个重复复本（编号为model01、model02、model03、model04、model05），各复本的初始结构均通过IDPconfGen工具生成，相关方法由Teixeira等人于2022年发表。