Plasma Protein Binding of Anisomelic Acid: Spectroscopy and Molecular Dynamic Simulations.
Rajendran SenthilkumarParthiban MarimuthuPreethy PaulYesaiyan ManojkumarSankaralingam ArunachalamJohn E. ErikssonMark S. JohnsonPublished in: J. Chem. Inf. Model. (2016)
Keyphrases
- molecular dynamics
- molecular dynamics simulations
- chemical reactions
- virtual screening
- molecular structures
- drug discovery
- protein structure prediction
- hiv protease
- protein folding
- infrared
- high performance computing
- drug design
- protein sequences
- x ray
- three dimensional
- protein function
- high density
- chemical reaction
- high throughput
- dynamic environments