1 citations · 1 across the 1 of their papers we have counts for
3 papers
Exhaustive Search of Ligand Binding Pathways via Volume-based Metadynamics
Riccardo Capelli, Paolo Carloni, Michele Parrinello
Determining the complete set of ligands' binding/unbinding pathways is important for drug discovery and to rationally interpret mutation data. Here we have developed a metadynamics…
Exact value for the average optimal cost of bipartite traveling-salesman and 2-factor problems in two dimensions
Riccardo Capelli, Sergio Caracciolo, Andrea Di Gioacchino +1
We show that the average cost for the traveling-salesman problem in two dimensions, which is the archetypal problem in combinatorial optimization, in the bipartite case, is simply…
An implementation of the maximum-caliber principle by replica-averaged time-resolved restrained simulations
Riccardo Capelli, Guido Tiana, Carlo Camilloni
Inferential methods can be used to integrate experimental informations and molecular simulations. The maximum entropy principle provides a framework for using equilibrium experimen…