3 papers
physics.chem-ph2025
Kinetic rates calculation via non-equilibrium dynamics
Bruno Stegani, Riccardo Capelli
This study introduces a novel computational approach based on ratchet-and-pawl molecular dynamics (rMD) for accurately estimating ligand dissociation kinetics in protein-ligand com…
q-bio.BM2025
The standard coil or globule phases cannot describe the denatured state of structured proteins and intrinsically disordered proteins
F. Righini, G. Potel, R. Capelli +1
The concepts of globule and random coil were developed to describe the phases of homopolymers and then used to characterize the denatured state of structured cytosolic proteins and…
physics.ed-ph2024
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
Gareth A. Tribello, Massimiliano Bonomi, Giovanni Bussi +60
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific p…