32 citations · 71 across the 11 of their papers we have counts for
11 papers
Structural, Electronic and Mechanical properties of all-sp graphene allotropes: the specific strength of tilene parent is higher than that of graphene and flakene has the minimal density
Tommaso Morresi, Andrea Pedrielli, Silvio a Beccara +3
In this work a systematic approach to the search for all- bonded carbon allotropes with low density is presented. In particular, we obtain a number of novel energetically sta…
All-atom simulations reveal how single point mutations promote serpin misfolding
Fang Wang, Simone Orioli, Alan Ianeselli +5
Protein misfolding is implicated in many diseases, including the serpinopathies. For the canonical inhibitory serpin α1-antitrypsin (A1AT), mutations can result in protein deficien…
Self Consistent Path Sampling: Making Accurate All-Atom Protein Folding Simulations Possible on Small Computer Clusters
S. Orioli, S. A Beccara, P. Faccioli
We introduce a powerful iterative algorithm to compute protein folding pathways, with realistic all-atom force fields. Using the path integral formalism, we explicitly derive a mod…
Quantum Propagation of Electronic Excitations in Macromolecules: A Computationally Efficient Multi-Scale Approach
S. A Beccara, F. Mascherpa, E. Schneider +1
We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems an…
Variational Scheme to Compute Protein Reaction Pathways using Atomistic Force Fields with Explicit Solvent
S. a Beccara, L. Fant, P. Faccioli
We introduce a variational approximation to the microscopic dynamics of rare conformational transitions of macromolecules. Within this framework it is possible to simulate on a sma…
Dissipative Quantum Transport in Macromolecules: An Effective Field Theory Approach
E. Schneider, S. a Beccara, P. Faccioli
We introduce an atomistic approach to the dissipative quantum dynamics of charged or neutral excitations propagating through macromolecular systems. Using the Feynman-Vernon path i…