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Update of CHARMM36's atomic charges for aromatic amino acids in water solution simulations and spectroscopy analysis via sequential molecular dynamics and DFT calculations

Guilherme Colherinhas

2020Journal of Molecular Liquids21 citationsDOI

Topics & Concepts

ChemistryAbsorption spectroscopyMolecular dynamicsComputational chemistrySpectroscopyAromatic amino acidsSolventChemical physicsElectronic structureAmino acidPhysical chemistryOrganic chemistryPhysicsBiochemistryQuantum mechanicsSpectroscopy and Quantum Chemical StudiesMolecular spectroscopy and chiralityProtein Structure and Dynamics
Update of CHARMM36's atomic charges for aromatic amino acids in water solution simulations and spectroscopy analysis via sequential molecular dynamics and DFT calculations | Litcius