45 citations · 112 across the 9 of their papers we have counts for
6 papers · 1 filter
Artificial life of an active droplets system: a quantitative lifecycle analysis
Matteo Scandola, Silvia Holler, Richard J. G. Loeffler +3
The study of synthetic active matter systems holds the promise for designing smart materials and devices with emergent characteristics akin to those of living organisms, eventually…
EXCOGITO, an extensible coarse-graining toolbox for the investigation of biomolecules by means of low-resolution representation
Marco Giulini, Raffaele Fiorentini, Luca Tubiana +2
Bottom-up coarse-grained (CG) models proved to be essential to complement and sometimes even replace all-atom representations of soft matter systems and biological macromolecules.…
A mapping space Odyssey: characterising the statistical and metric properties of reduced representations of macromolecules
Roberto Menichetti, Marco Giulini, Raffaello Potestio
Simplified representations of macromolecules help in rationalising and understanding the outcome of atomistic simulations, and serve to the construction of effective, coarse-graine…
Controlled exploration of chemical space by machine learning of coarse-grained representations
Christian Hoffmann, Roberto Menichetti, Kiran H. Kanekal +1
The size of chemical compound space is too large to be probed exhaustively. This leads high-throughput protocols to drastically subsample and results in sparse and non-uniform data…
In silico screening of drug-membrane thermodynamics reveals linear relations between bulk partitioning and the potential of mean force
Roberto Menichetti, Kiran H. Kanekal, Kurt Kremer +1
The partitioning of small molecules in cell membranes---a key parameter for pharmaceutical applications---typically relies on experimentally-available bulk partitioning coefficient…
Thermodynamics of star polymer solutions: a coarse-grained study
Roberto Menichetti, Andrea Pelissetto, Ferdinando Randisi
We consider a coarse-grained (CG) model with pairwise interactions, suitable to describe low-density solutions of star-branched polymers of functionality . Each macromolecule is…