2.6k citations · 3k across the 23 of their papers we have counts for
3 papers · 1 filter
Data-driven molecular modeling with the generalized Langevin equation
Francesca Grogan, Huan Lei, Xiantao Li +1
The complexity of molecular dynamics simulations necessitates dimension reduction and coarse-graining techniques to enable tractable computation. The generalized Langevin equation…
Visualizing biomolecular electrostatics in virtual reality with UnityMol-APBS
Joseph Laureanti, Juan Brandi, Elvis Offor +6
Virtual reality is a powerful tool with the ability to immerse a user within a completely external environment. This immersion is particularly useful when visualizing and analyzing…
Q# and NWChem: Tools for Scalable Quantum Chemistry on Quantum Computers
Guang Hao Low, Nicholas P. Bauman, Christopher E. Granade +9
Fault-tolerant quantum computation promises to solve outstanding problems in quantum chemistry within the next decade. Realizing this promise requires scalable tools that allow use…