Selectivity analysis of diaminopyrimidine-based inhibitors of MTHFD1, MTHFD2 and MTHFD2L
Proton transport in water is doubly gated by sequential hydrogen-bond exchanges
Unveiling enigmatic phase transitions of water in the supercooled region and no man’s land
DPA-2: Towards a universal large atomic model for molecular and materials simulation
Interpolating many-body wave functions for accelerated molecular dynamics on near-exact electronic surfaces
Impact of solvation on the photoisomerisation dynamics of a photon-only rotary molecular motor
Revealing the Molecular Interplay of Coverage, Wettability, and Capacitive Response at the Pt(111)-Water Solution Interface under Bias
Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials
GPIP: Geometry-enhanced Pre-training on Interatomic Potentials
Dynamics of topological phonon boundary modes in polymer chains and supramolecular lattices on surfaces