65 citations · 65 across the 2 of their papers we have counts for
3 papers
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…
Exact analytical algorithm for solvent accessible surface area and derivatives in implicit solvent molecular simulations on GPUs
Xin Cao, Michelle H. Hummel, Yuzhang Wang +2
In this paper, we present dSASA (differentiable SASA), an exact geometric method to calculate solvent accessible surface area (SASA) analytically along with atomic derivatives on G…
Laguerre-Intersection Method for Implicit Solvation
Michelle Hatch Hummel, Bihua Yu, Carlos Simmerling +1
Laguerre tessellations of macromolecules capture properties such as molecular interface surfaces, volumes and cavities. Explicit solvent molecular dynamics simulations of a macromo…