Calcium Ion Binding to the Mutants of Calmodulin: A Structure-Based Computational Predictive Model of Binding Affinity Using a Charge Scaling Approach in Molecular Dynamics Simulation.
Abdul BasitAjeet Kumar YadavPradipta BandyopadhyayPublished in: J. Chem. Inf. Model. (2022)
Keyphrases
- molecular dynamics
- predictive model
- molecular dynamics simulations
- high performance computing
- scientific data
- artificial neural networks
- protein folding
- neural network
- test cases
- classification rules
- numerical simulations
- pairwise
- decision trees
- data mining
- optical flow
- historical data
- database systems
- machine learning
- fluid flow
- data sets