60 citations · 60 across the 2 of their papers we have counts for
2 papers
physics.comp-ph2021
Linking Theoretical and Simulation Approaches to Study Fluids in Nanoporous Media: Classical Molecular Dynamics and Density Functional Theory
Mariia Vaganova, Irina Nesterova, Yuriy Kanygin +2
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It…
q-bio.BM2016★ 60 cited
Protein-protein docking by generalized Fourier transforms on 5D rotational manifolds
Dmitry Padhorny, Andrey Kazennov, Brandon S. Zerbe +7
Energy evaluation using fast Fourier transforms enables sampling billions of putative complex structures and hence revolutionized rigid protein-protein docking. However, in current…