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Found 3 papers, 1 papers with code
Interactivity: the missing link between virtual reality technology and drug discovery pipelines
The potential of virtual reality (VR) to contribute to drug design and development has been recognised for many years.
Nonadiabatic kinetics in the intermediate coupling regime: comparing molecular dynamics to an energy grained master equation
Here we outline and test an extension of the energy grained master equation (EGME) for treating nonadiabatic (NA) hopping between different potential energy surfaces, which enables us to model the competition between stepwise collisional relaxation and kinetic processes which transfer population between different potential energy surfaces of the same spin symmetry.
Chemical Physics
A community-powered search of machine learning strategy space to find NMR property prediction models
The rise of machine learning (ML) has created an explosion in the potential strategies for using data to make scientific predictions.
Ranked #1 on
NMR J-coupling
on QM9
