A phonon is the elementary excitation in the quantum mechanical treatment of vibrations in a crystal lattice  or the quantum unit of a crystal lattice vibration.
PHONONS #VASP #Phonon #DFT #QM #Materials #Science #PBC
Bengaluru: July 05, 2018 at 10:28PM
In a solid, the free electron approximation is no longer valid, so to describe the behaviour of the electrons we need to use another approach. The Schrödinger equation fully describes the behaviour of electrons, when an appropriate Hamiltonian is used.
Electronic Band Structure #Materials #Science #VASP #DFT #Turbomole
Bengaluru: July 05, 2018 at 10:26PM
Using Cresset's Electrostatics to Inform 3D Molecular Design by Torch3D module in StarDrop Explain how Torch enables medicinal chemists to: >Design compounds with the confidence they are making the best decision at each round, leaving less to chance >Understand effects of scaffold replacements or modification experiments >Make sense of the accumulated SAR #StarDrop #MedChem #India #Zastra
Bengaluru: July 04, 2018 at 09:12PM
IC50 values are holding you back. Here are 5 reasons why replacing them with pIC50 will improve your SAR story.
Using pIC50 instead of IC50 Drug Discovery data #CDD #Zastra #India #ELN
Bengaluru: July 04, 2018 at 08:53PM