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MM-PBSA calculation of ATP1B1 (β1) and ATP1B2 (β2) dimeric complexes.

Figshare2025-04-29 更新2026-04-28 收录

数据链接：

https://figshare.com/articles/dataset/MM-PBSA_calculation_of_ATP1B1_i_i_sub_1_sub_and_ATP1B2_i_i_sub_2_sub_dimeric_complexes_/28897617 数据链接链接失效反馈

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MM-PBSA calculation of ATP1B1 (β1) and ATP1B2 (β2) dimeric complexes.

应用场景：

创建时间：

2025-04-29

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The prediction of protein–ligand binding affinities using free energy perturbation (FEP) is becoming increasingly routine in structure-based drug discovery. Most FEP packages use molecular dynamics (M

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ΔGbind = Binding free energy. ΔGcoul = Electrostatic energy. ΔGps = Polar solvation energy. ΔGpolar = Polar term (ΔGcoul + ΔGps). ΔGvdW = van der Waals energy. ΔGnps = Nonpolar solvation e

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New Coarse Variables for the Accurate Determination of Standard Binding Free Energies

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To improve sampling of the configurational entropy change upon protein–ligand binding, we have introduced a new set of coarse variables describing the relative orientation and position of the ligand v

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The Free Energy Landscape of GABA Binding to a Pentameric Ligand-Gated Ion Channel and Its Disruption by Mutations – Data

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离子通道突变模拟

List of data files:WT_Input_Output.tar.gzE204A_Input_Ouput.tar.gzR111A_Input_Ouptut.tar.gzWT Trajectories (.dcd)E204A Trajectories (.dcd)R111A Trajectories (.dcd)The data are divided in three projects

DataCite Commons2021-09-16 更新50

Data for article 'Improving the Performance of Screening MM/PBSA in Protein−Ligand Interactions via Machine Learning'

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The corresponding structure and computational code files

Figshare2024-10-18 更新20