Windows wizard that automates CHARMM36/CGenFF protein-ligand MD in GROMACS. No scripting needed.
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Updated
Sep 27, 2026 - Python
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cgenff
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Three Nigella sativa alkaloids (indazoles nigellidine, nigellicine; isoquinoline nigellimine) vs S. aureus FtsZ (PDB 3VOA): ADMET screening; docking with Vina, AutoDock4, GNINA, DiffDock-L (redock RMSD 0.307 Å); 4I55 tubulin counter-screen; 100 ns MD; MM-GBSA −13.28 ± 0.97 kcal/mol (SD). Computational predictions only.
cheminformatics molecular-dynamics vmd drug-discovery openbabel gromacs molecular-docking autodock4 autodock-vina gmx-mmpbsa protox staphylococcus-aureus chimerax gnina diffdock mm-gbsa cgenff swissadme charmm36 ftsz
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Sep 26, 2026
Molecular dynamics study of the BRD4 bromodomain investigating how two binding-pocket point mutations (Trp81Ala, Phe83Ala) affect protein dynamics and the stability of a bound ligand (S7T).
molecular-dynamics computational-biology vmd pymol namd structural-bioinformatics charmm-gui cgenff charmm36 bromodomain brd4
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Updated
Oct 14, 2026 - Promela
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