<i>g_mmpbsa</i>—A GROMACS Tool for High-Throughput MM-PBSA Calculations

Short summary

A new tool, g_mmpbsa, integrates high-throughput molecular dynamics simulations with MM-PBSA binding energy calculations, demonstrating effectiveness by correlating calculated energies of 37 HIV-1 protease inhibitor complexes with experimental binding free energies.

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