Special Issue "Molecular Dynamics Simulation"

Guest Editor
Prof. Dr. Giovanni Ciccotti
Department of Physics, University of Roma “La Sapienza”, La Sapienza,00185 Roma, Italy
Website: http://abaddon.phys.uniroma1.it/index.php/group-members/gciccotti
E-Mail: giovanni.ciccotti@roma1.infn.it
Interests: methods in molecular dynamics simulation of systems of statistical mechanical interest, equilibrium and non equilibrium molecular dynamics, rare events, computer simulation of complex molecular systems

Guest Editor
Prof. Dr. Mauro Ferrario
Department of Physics, University of Modena and Reggio Emilia, Via G. Campi 213, A 41100 Modena Italy
Website: http://personale.unimore.it/rubrica/dettaglio/ferrario
E-Mail: Mauro.Ferrario@unimore.it
Interests: molecular dynamics simulation of condensed matter systems; solvation in h-bonded liquids; friction at the nanoscale

Guest Editor
Prof. Dr. Christof Schuette
Freie Universitaet Berlin, Institute of Mathematics, Arnimallee 6, 14195 Berlin, Germany
E-Mail: schuette@math.fu-berlin.de

Submission

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Title: Models of Potential Energy Surfaces: from ab-initio to Empirical Force Fields
Authors: Pietro Ballone
Affiliation: Complex and Adaptive Systems Laboratory, University College Dublin, Ireland; E-Mail: pballone58@gmail.com

Title: Analysis of Time-Reversible ab-initio Molecular Dynamics
Authors: Lin Lin¹ , Jianfeng Lu² and Sihong Shao³
Affiliations: ¹ Lawrence Berkeley National Laboratory, USA; E-Mail: linlin@lbl.gov
² Duke University, USA; E-Mail: jianfeng@math.duke.edu
³ Peking University, China; E-Mail: sihong@math.pku.edu.cn

Title: First-Principle Methods: a Perspective from Quantum Monte Carlo
Authors: M.A. Morales¹, C. Pierleoni² and D.M. Ceperley³
Affiliations: ¹ Lawrence Livermore National Lab, Livermore, USA; E-Mail: miguel.mmorales@gmail.com
² Dipartimento Di Scienze Fisiche e Chimiche, Università de L'Aquila, Italy; E-Mail: carlo.pierleoni@aquila.infn.it
³ Department of Physics, University of Illinois, Urbana-Champaign, USA; E-Mail: ceperley@illinois.edu

Title: Time-Integrators for Molecular Dynamics
Author: Nawaf Bou-Rabee
Affiliation: Rutgers University, the State University of New Jersey, USA; E-Mail: nawaf.bourabee@rutgers.edu

Title: Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-exchange, and Temperature-acceleration
Authors: Giovanni Bussi¹ and Cameron F Abrams²
Affiliations: ¹ Statistical and Biological Physics Sector, SISSA, Trieste, Italy; E-Mail: giovanni.bussi@gmail.com
2 Department of Chemical and Biological Engineering, Drexel University, Philadelphia, PA  19104 USA; E-Mail: cfa22@drexel.edu

Title: Free Energies from Non-Equilibrium MD Simulations
Author: Christoph Dellago
Affiliation: Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna, Austria; E-Mail:christoph.dellago@univie.ac.at

Title: Irreversible Thermodynamics by Nonequilibrium Molecular Dynamics
Authors: Giovanni Ciccotti¹, Mauro Ferrario² and Eric Vanden-Eijnden³
Affiliations: ¹ Department of Physics, University of Roma “La Sapienza”, La Sapienza,00185 Roma, Italy; E-Mail: giovanni.ciccotti@roma1.infn.it
² Dipartimento di Scienze Fisiche, Informatiche e Matematiche, Università di Modena e Reggio E., 41125 Modena, Italy; E-Mail: mauro.ferrario@unimore.it
³ Courant Institute of Mathematical Sciences, New York University, New York, NY 10012, United States; E-Mail: eve2@cims.nyu.edu

Title: Computing Responses and Parameter Sensitivities in Molecular Simulations: Old and New Approaches
Authors: Patrick B. Warren¹ and Rosalind J. Allen²
Affiliations: ¹ Unilever R&D Port Sunlight , UK; E-Mail: patrick.warren@unilever.com
² School of Physics and Astronomy, University of Edinburgh, UK; E-Mail: rosalind.allen@ed.ac.uk

Title: Modeling and Simulation of Activated Processes and Reactive Events
Author: Eric Vanden-Eijnden
Affiliation: Courant Institute of Mathematical Sciences, New York University, 251 Mercer street, New York, NY 10012, USA; E-Mail: eve2@cims.nyu.edu

Title: Markov State Models in Nonequilibrium Molecular Dynamics
Authors: Carsten Hartmann 1 , Ralf Banisch 2 and Christof Schuette 3
Affiliation: Freie Universitaet Berlin, Institute of Mathematics, Arnimallee 6, 14195 Berlin, Germany; E-Mails: hartmann@mi.fu-berlin.de (C.H.); banisch@mi.fu-berlin.de (R.B.); schuette@mi.fu-berlin.de (C.S.)

Title: Modeling and Simulation of Molecular Liquids across Different Scales
Author: Luigi Delle Site
Affiliation: Institute for Mathematics, Free University of Berlin, Germany; E-Mail: luigi.dellesite@fu-berlin.de

Title: The Importance of Thermal Fluctuations in Multiscale Modeling of Complex Fluid Flows
Author: Aleksandar Donev
Affiliation: Courant Institute of Mathematical Sciences, New York University, 251 Mercer street, New York, NY 10012, USA; E-Mail: donev@courant.nyu.edu

Title: Quantum Dynamics in Classical Environments
Authors: Chang-Yu Hsieh¹, Ray Kapral¹, Sara Bonella² and Giovanni Ciccotti²
Affiliations: ¹ Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Ontario M5S 3H6, Canada; E-Mail: rkapral@chem.utoronto.ca
² Department of Physics, University of Roma “La Sapienza”, La Sapienza,00185 Roma, Italy, E-Mails: Sara.Bonella@roma1.infn.it (S.B.); giovanni.ciccotti@roma1.infn.it (G.C.)

Title: Trajectory-based Nonadiabatic Dynamics
Authors: Basile Curchod and Ivano Tavernelli
Affiliation: École Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Suisse; E-Mails: basile.curchod@epfl.ch (B.C.); ivano.tavernelli@epfl.ch (I.T.)