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  • Tabulated Potentials for Bond and Angle terms
  • Analytic Fields to Treat Solid Nanoparticles in MD-SCF simulations
  • Inclusion of Electrostatic Interactions in MD-SCF simulations
  • NPT and Tensionless MD-SCF simulations
  • Potential of Mean Force Calculations

For further information:

- Basic Theory and Implementation -
Milano G., Kawakatsu T., 
Hybrid particle-field molecular dynamics simulations for dense polymer systems, Journal of Chemical Physics2009

doi:10.1063/1.3142103 - (pdf

Milano G., Kawakatsu T.
Pressure calculation in hybrid particle-field simulations, Journal of Chemical Physics2010
doi:10.1063/1.3506776 - (pdf

- Parallel Implementation and Code Description -
Zhao Y., De Nicola A., Kawakatsu T., Milano G.
Hybrid Particle-Field Molecular Dynamics Simulations: Parallelization and Benchmarks, Journal of Computational Chemistry,2012
doi:10.1002/jcc.22883 - (pdf

- Polymer Nanocomposites -

Self-Assembled Morphologies and Percolation Probability of Mixed Carbon Fillers in the Diblock Copolymer Template: Hybrid Particle-Field Molecular Dynamics Simulation, Zhao Y., Cong Y., Milano G., Yu N., He Y., Cong Y., Yuan Q., Dong B. Submitted

Rational Design of Nanoparticle/Monomer Interfaces: A Combined Computational and Experimental Study of In Situ Polymerization of Silica Based Nanocomposites  De Nicola A., Avolio R., Della Monica F., Gentile G., Cocca M., Capacchione C., Errico M. E., Milano G., RSC Advances in press

- Coarse-Grained Models for Biological Phospholipids and Surfactants

De Nicola A., Zhao Y., Kawakatsu T., Roccatano D., Milano G.Hybrid Particle-Field Coarse-Grained Models for Biological Phospholipids, J. Chem. Theory Comput., 2011

doi:10.1021/ct200132n - (pdf

De Nicola A., Zhao Y., Kawakatsu T., Roccatano D., Milano G.
Validation of a hybrid MD-SCF coarse-grained model for DPPC in non-lamellar phases, Theor. Chem. Acc.2012
doi:10.1007/s00214-012-1167-1 - (pdf

Milano G., Kawakatsu T., De Nicola A.
A hybrid particle-field molecular dynamics approach: a route toward efficient coarse-grained models for biomembranes, Phys. Biol.2013
doi:10.1088/1478-3975/10/4/045007 - (pdf

Micellar Drug Nanocarriers and Biomembranes: How do they Interact? Antonio De Nicola,Samira Hezaveh, Ying Zhao, Toshihiro Kawakatsu, Danilo Roccatano, Giuseppe Milano Phys. Chem. Chem. Phys 16, 5093, (2014)

Self Assembly of Triton X-100 in water solutions: A Multiscale Simulation Study Linking Mesoscale to Atomistic Models Antonio De Nicola, Toshihiro Kawakatsu, Camillo Rosano, Massimo Celino, Mattia Rocco, Giuseppe Milano Journal of Chemical Theory and Computation 2015 11 (10), 4959-4971