- CHARMM
 - GROMACS
- Amber
- SwissParam
- CHARMM-GUI
- CHARMming.org
- SwissSideChain

University of Illinois at Urbana-Champaign


Molecular modeling refers to all the theoretical and computational methods used to model the behavior of molecules. Calculation that are relatively simple can be performed by hand, but inevitably computers are required in the molecular modeling of a reasonably sized system.

  Molecular modeling is used to reduce time and cost in the early stages of drug discovery.


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