Molecular Dynamics Simulations data for FcGRI-IgG complex variants

This dataset comprises output files generated during MM/GBSA binding free energy calculations performed on molecular dynamics (MD) trajectories of wild-type (WT) FcγR1 (CD64) and six mutant variants. Each file type captures a different layer of structural, energetic, and computational information required for reproducibility, validation, and downstream analysis.

The .csv files contain the primary quantitative output from MM/GBSA calculations, reported on a per-frame basis across the sampled MD trajectory.
Each row corresponds to an individual snapshot extracted from the equilibrated portion of the simulation, while columns represent decomposed energy terms contributing to the total binding free energy.
contents include:
Frame index or simulation timepoint
Total binding free energy (ΔG_bind, kcal/mol)
Van der Waals energy contribution (ΔE_vdw)
Electrostatic energy contribution (ΔE_elec)
Polar solvation energy (ΔG_polar)
Non-polar solvation energy (ΔG_nonpolar)

The .xlsx files are formatted versions of the .csv datasets, designed for human readability and rapid interpretation.
include:
Raw MM/GBSA data (mirroring the .csv)
Pre-calculated averages (mean ΔG_bind and components)
Standard deviations and error estimates
Graphical representations (e.g., energy vs time plots, component breakdowns)

The .log files document the execution history of the MM/GBSA calculations, providing a detailed trace of computational steps and parameters used.
contents include:
Input structure and topology references
Simulation frame selection criteria
Calculation progress and timing
Energy evaluation steps
Warning and error messages

The .primelog files are generated by the Schrödinger Prime MM/GBSA module and provide deeper insight into the internal workings of the energy calculations.
include:
Force field assignment details (e.g., OPLS parameters)
Generalized Born (GB) solvation model settings
Surface area calculations for non-polar contributions
Optional per-residue energy decomposition
Convergence behaviour across sampled frames

The .maegz files contain the three-dimensional structural representations of the protein–ligand complexes used in MM/GBSA calculations.
These compressed Maestro files include:
Atomic coordinates for protein and ligand
Selected MD trajectory snapshots
Bonding and topology information
Force field annotations
(These files require Schrödinger Maestro (or compatible software) for access and interpretation).