Monte Carlo Adaptive Resolution Simulation of Multicomponent Molecular Liquids

scientific article published in Physical Review Letters

Monte Carlo Adaptive Resolution Simulation of Multicomponent Molecular Liquids is …
instance of (P31):
scholarly articleQ13442814

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P818arXiv ID1306.6923
P356DOI10.1103/PHYSREVLETT.111.060601
P698PubMed publication ID23971545

P50authorKurt KremerQ20748655
Raffaello PotestioQ41049536
Davide DonadioQ46966966
Ralf EveraersQ57963333
P2093author name stringPep Español
Rafael Delgado-Buscalioni
P2860cites workEquation of State Calculations by Fast Computing MachinesQ5384234
Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozymeQ28291671
The role and perspective of ab initio molecular dynamics in the study of biological systemsQ34691205
Multiscale simulation of soft matter: from scale bridging to adaptive resolutionQ37025975
Coupling different levels of resolution in molecular simulationsQ43121037
Understanding the barriers to crystal growth: dynamical simulation of the dissolution and growth of urea from aqueous solutionQ45257656
Adaptive resolution molecular-dynamics simulation: changing the degrees of freedom on the fly.Q46866226
Mori-Zwanzig formalism as a practical computational tool.Q50563263
Concurrent dual-resolution Monte Carlo simulation of liquid methane.Q51293710
Classical to path-integral adaptive resolution in molecular simulation: towards a smooth quantum-classical coupling.Q51656192
Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale Simulations.Q51895864
Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics.Q51916177
Hamiltonian adaptive resolution simulation for molecular liquids.Q52639398
"Learn on the fly": a hybrid classical and quantum-mechanical molecular dynamics simulation.Q53778323
Quantum locality and equilibrium properties in low-temperature parahydrogen: A multiscale simulation studyQ57547164
First principles assessment of ideal fracture energies of materials with mobile impurities: implications for hydrogen embrittlement of metalsQ58445890
Toward a Practical Method for Adaptive QM/MM SimulationsQ58738258
Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoirQ59223090
P433issue6
P407language of work or nameEnglishQ1860
P304page(s)060601
P577publication date2013-08-08
P1433published inPhysical Review LettersQ2018386
P1476titleMonte carlo adaptive resolution simulation of multicomponent molecular liquids
P478volume111

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cites work (P2860)
Q57372301A Review of Multiscale Computational Methods in Polymeric Materials
Q37226672Adaptive Resolution Simulation of Supramolecular Water: The Concurrent Making, Breaking, and Remaking of Water Bundles
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Q57547140Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations
Q46862721Chemical potential of liquids and mixtures via adaptive resolution simulation
Q57372065Computer Simulations of Soft Matter: Linking the Scales
Q57547152Computer simulation of particles with position-dependent mass
Q57547116Concurrent coupling of realistic and ideal models of liquids and solids in Hamiltonian adaptive resolution simulations
Q38978417Derivation of coarse-grained simulation models of chlorophyll molecules in lipid bilayers for applications in light harvesting systems
Q47242852From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics
Q57143000Molecular dynamics simulations of solutions at constant chemical potential
Q57370478Open boundary molecular dynamics
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Q53411992Open-Boundary Molecular Dynamics of a DNA Molecule in a Hybrid Explicit/Implicit Salt Solution.
Q33881628Order and interactions in DNA arrays: Multiscale molecular dynamics simulation
Q47559456Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes
Q50583541Simulation of macromolecular liquids with the adaptive resolution molecular dynamics technique.
Q57547148Statistical mechanics of Hamiltonian adaptive resolution simulations
Q57368955The relative entropy is fundamental to adaptive resolution simulations
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Q47994097Towards open boundary molecular dynamics simulation of ionic liquids.

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