747 citations · 3.4k across the 56 of their papers we have counts for
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Can Polarity-Inverted Surfactants Self-Assemble in Nonpolar Solvents
M. Carrer, T. Skrbic, S. L. Bore +3
We investigate the self-assembly process of a surfactant with inverted polarity in water and cyclohexane using both all-atom and coarse grained hybrid particle-field molecular dyna…
Automated Determination of Hybrid Particle-Field Parameters by Machine Learning
Morten Ledum, Sigbjørn Løland Bore, Michele Cascella
The hybrid particle-field molecular dynamics method is an efficient alternative to standard particle-based coarse grained approaches. In this work, we propose an automated protocol…
Hybrid Particle-Field Molecular Dynamics Under Constant Pressure
Sigbjørn Løland Bore, Hima Bindu Kolli, Antonio De Nicola +4
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant v…
Influence of conformational fluctuations on enzymatic activity: modelling the functional motion of beta-secretase
M. Neri, M. Cascella, C. Micheletti
Considerable insight into the functional activity of proteins and enzymes can be obtained by studying the low-energy conformational distortions that the biopolymer can sustain. We…