Binding free energy calculations between Ca<sub>v</sub>3.1 and its native ligand (Z944) or montelukast by MMPBSA and MMGBSA. <i>ΔE</i><sub>vdW</sub> represents the van der Waals energy, <i>ΔE</i><sub><i>elec</i></sub> denotes the electrostatic energy, <i>ΔE</i><sub><i>polar</i></sub> indicates the polar solvation energy, and <i>ΔG</i><sub><i>solv</i></sub> reflects the total change in solvation free energy. The “Binding” column presents the binding free energies. All energy values are expressed in kcal mol ⁻ ¹.
收藏NIAID Data Ecosystem2026-05-02 收录
数据链接：
官方服务：
资源简介：
Binding free energy calculations between Cav3.1 and its native ligand (Z944) or montelukast by MMPBSA and MMGBSA. ΔEvdW represents the van der Waals energy, ΔEelec denotes the electrostatic energy, ΔEpolar indicates the polar solvation energy, and ΔGsolv reflects the total change in solvation free energy. The “Binding” column presents the binding free energies. All energy values are expressed in kcal mol ⁻ ¹.
创建时间：
2025-08-08
