3 papers
physics.chem-ph2014
From building blocks of proteins to drugs: A quantum chemical study on structure-property relationships of phenylalanine, tyrosine and dopa
Aravindhan Ganesan, Narges Mohammadi, Feng Wang
Density functional theory and ab initio methods have been employed to address the impacts of hydroxyl (OH) group substitutions on the physico-chemical properties of levodopa (or L-…
physics.chem-ph2013
A study of aliphatic amino acids using simulated vibrational circular dichroism and Raman optical activity spectra
Aravindhan Ganesan, Michael J. Brunger, Feng Wang
Vibrational optical activity (VOA) spectra, such as vibrational circular dichroism (VCD) and Raman optical activity (ROA) spectra, of aliphatic amino acids are simulated using dens…
physics.chem-ph2013
CPMD simulation of Cu2+ -- phenylalanine complex under micro-solvated environment
Aravindhan Ganesan, Jens Dreyer, Feng Wang +2
The study combines DFT calculations and CPMD simulations to investigate the structures of phenylalanine-copper (II) ([Phe-Cu]2+) complexes and the micro-solvation processes. ....It…