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. 2021 Jan 1;26(1):182. doi: 10.3390/molecules26010182

Table 2.

Molecular modeling software applied in this review to studying ASD systems.

Software Applicability License Reference(s)
Gaussian [45] MM and QM computations Commercial [46,47,48]
AutoDock Vina [49] MM conformational sampling docking Apache License [50]
XenoView [51] MM and MD simulations Non-commercial [50,52]
HyperChem [53] MM, QM, and MD simulations Commercial [54]
Materials Studio (BIOVIA) [55] MM, QM, and MD Commercial [56,57,58,59,60,61,62,63]
Amber [64,65] MM and MD simulations Proprietary 1 [66,67,68,69]
GROMACS [70,71] MM and MD simulations LGPL [54,59,72]
LAMMPS [73] MM and MD simulations GPL [74]
NAMD [75] MM and MD simulations Proprietary, free for noncommercial use [50,76]
Maestro (Schrödinger) [77] Molecular modeling Commercial [78,79]
Desmond (Schrödinger Materials Science Suite) [80] MM and MD simulations Commercial [81]

1 GPL for AmberTools. MM: molecular mechanics; QM: quantum mechanics; MD: molecular dynamics; GPL: General Public License; LGPL: Lesser General Public License.