Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software.
Yuriy KhalakGary TresadernBert L. de GrootVytautas GapsysPublished in: J. Comput. Aided Mol. Des. (2021)
Keyphrases
- software systems
- source code
- software tools
- higher order
- software development
- computer systems
- game theory
- nash equilibrium
- commercial software
- real time
- software packages
- software package
- software design
- software maintenance
- software developers
- software projects
- energy minimization
- markov random field
- cooperative
- multi agent
- website
- computer vision
- genetic algorithm
- data mining