Hydrogen bond energy estimation (H-BEE) in large molecular clusters: A Python program for quantum chemical investigations.
Mini Bharati AhirwarSubodh KhireShridhar R. GadreMilind M. DeshmukhPublished in: J. Comput. Chem. (2024)
Keyphrases
- drug discovery
- chemical reactions
- open source
- clustering algorithm
- hierarchical clustering
- virtual screening
- steady state
- estimation algorithm
- programming language
- particle swarm optimization
- energy consumption
- open source software
- three dimensional
- chemical reaction
- quantum computing
- data clustering
- fuzzy clustering
- computer programs
- energy minimization
- graphical user interface
- quantum mechanics
- self organizing maps
- molecular level
- minimum energy
- test cases
- source code