Molecular Dynamics Simulations of C2 fragment of protein G in solution

This data shows the MD simulation configuration snapshots saved every picoseconds for the C2 fragment of protein G in solution. The simulation length was 30 ns. TIP3P was used to model the water molecules, and a salt concentration of 154 mM NaCl was added into solution. Periodic boundary conditions were used with Particle-Mesh Ewald method to handle long-range electrostatics. A cutoff of 12 Angstroms were used for non-bonded interactions. The SHAKE algorithms was used to constraint the hydrogen covalent bonds and the numerical integration time step was 2 femtoseconds.本数据集展示了水溶液中G蛋白（protein G）C2片段的分子动力学（Molecular Dynamics, MD）模拟构型快照，所有构型快照以每皮秒的间隔进行保存。本次模拟总时长为30纳秒（ns）：模拟过程采用TIP3P水模型对水分子进行建模，体系内添加了浓度为154 mM的氯化钠（NaCl）；使用周期性边界条件（Periodic Boundary Conditions）结合粒子网格埃wald（Particle-Mesh Ewald）方法处理长程静电相互作用，非键相互作用的截断半径设定为12埃（Å）；采用SHAKE算法（SHAKE）约束氢原子的共价键，数值积分的时间步长为2飞秒（fs）。