Table 7.
Major molecular dynamics programs used in drug design.
Name | Developed by | Free for academia | Drug design applications | Ref. |
---|---|---|---|---|
Amber | University of California, San Francisco, USA† | No | Human acetylcholinesterase inhibitors HIV-1 reverse transcriptase inhibitors |
[148] [149] |
CHARMM | Harvard University, USA‡ | No | Glucose binding to insulin Flaviviral protease inhibitors |
[150] [39] |
Desmond | D. E. Shaw Research§ | Yes | ||
GROMACS | University of Groningen, The Netherlands¶ | Yes | Antiviral compounds for avian influenza neuraminidase | [151] |
NAMD | University of Illinois, USA# | Yes |