65 citations · 65 across the 2 of their papers we have counts for
2 papers
q-bio.BM2024★ 65 cited
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan Åqvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…
physics.chem-ph2020
Diabatic States,Couplings and Potential Energy Surfaces through the Block Localized Excitation Method
Peng Bao, Qiang Shi, Jiali Gao
We propose a new block localized excitation (BLE) method to directly construct diabatic excited states without the need to first compute the adiabatic states. The new method is cap…