Recent progress in adaptive multiscale molecular dynamics simulations of soft matter.
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Adaptively Restrained Particle SimulationsUnderstanding DNA under oxidative stress and sensitization: the role of molecular modelingTheoretical frameworks for multiscale modeling and simulationPyADF--a scripting framework for multiscale quantum chemistry.Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based modelsThe power of coarse graining in biomolecular simulations.Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulationsFurther optimization of a hybrid united-atom and coarse-grained force field for folding simulations: Improved backbone hydration and interactions between charged side chains.Stabilization of different types of transition states in a single enzyme active site: QM/MM analysis of enzymes in the alkaline phosphatase superfamily.Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.Automated optimization of water-water interaction parameters for a coarse-grained model.Recent advances in transferable coarse-grained modeling of proteins.Perspective on the Martini model.Perspective: Coarse-grained models for biomolecular systems.Computational electrochemistry: prediction of liquid-phase reduction potentials.Experimental and molecular dynamics characterization of dense microemulsion systems: morphology, conductivity and SAXS.On coarse projective integration for atomic deposition in amorphous systems.Hybrid All-Atom/Coarse-Grained Simulations of Proteins by Direct Coupling of CHARMM and PRIMO Force Fields.Nanobubbles, cavitation, shock waves and traumatic brain injury.Molecular simulations of peptide amphiphiles.Hydration Properties and Solvent Effects for All-Atom Solutes in Polarizable Coarse-Grained Water.Adaptive molecular resolution approach in Hamiltonian form: An asymptotic analysis.Heat conduction in nanoscale materials: a statistical-mechanics derivation of the local heat flux.A multiple time step scheme for multiresolved models of macromolecules.Adaptive resolution simulation of liquid para-hydrogen: testing the robustness of the quantum-classical adaptive coupling.Coupling all-atom molecular dynamics simulations of ions in water with Brownian dynamics.New Paradigms and Future Critical Directions in Heterogeneous Catalysis and Multifunctional ReactorsHybrid simulations: combining atomistic and coarse-grained force fields using virtual sitesComputational Approaches for Studying Drug Binding KineticsAdaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes
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P2860
Recent progress in adaptive multiscale molecular dynamics simulations of soft matter.
description
article científic
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article scientifique
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articolo scientifico
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artigo científico
@pt
bilimsel makale
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scientific article published on 24 August 2010
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vedecký článok
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vetenskaplig artikel
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videnskabelig artikel
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vědecký článek
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name
Recent progress in adaptive multiscale molecular dynamics simulations of soft matter.
@en
Recent progress in adaptive multiscale molecular dynamics simulations of soft matter.
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type
label
Recent progress in adaptive multiscale molecular dynamics simulations of soft matter.
@en
Recent progress in adaptive multiscale molecular dynamics simulations of soft matter.
@nl
prefLabel
Recent progress in adaptive multiscale molecular dynamics simulations of soft matter.
@en
Recent progress in adaptive multiscale molecular dynamics simulations of soft matter.
@nl
P356
P1476
Recent progress in adaptive multiscale molecular dynamics simulations of soft matter
@en
P2093
Preston B Moore
Rosa E Bulo
P304
12401-12414
P356
10.1039/C004111D
P407
P577
2010-08-24T00:00:00Z