Coarse-graining errors and numerical optimization using a relative entropy framework.
about
Nanoinformatics: a new area of research in nanomedicineEnhanced, targeted sampling of high-dimensional free-energy landscapes using variationally enhanced sampling, with an application to chignolinVariational Optimization of an All-Atom Implicit Solvent Force Field to Match Explicit Solvent Simulation Data.Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion.The power of coarse graining in biomolecular simulations.Smoothing protein energy landscapes by integrating folding models with structure predictionRelative Entropy and Optimization-Driven Coarse-Graining Methods in VOTCA.Residue-specific α-helix propensities from molecular simulation.CAMELOT: A machine learning approach for coarse-grained simulations of aggregation of block-copolymeric protein sequences.Matching of additive and polarizable force fields for multiscale condensed phase simulations.Recent advances in transferable coarse-grained modeling of proteins.Coarse graining from variationally enhanced sampling applied to the Ginzburg-Landau model.Perspective on the Martini model.Perspective: Coarse-grained models for biomolecular systems.Reactive molecular dynamics models from ab initio molecular dynamics data using relative entropy minimization.Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation.A stochastic optimization approach to coarse-graining using a relative-entropy framework.Microscopic derivation of particle-based coarse-grained dynamics.Length-scale crossover of the hydrophobic interaction in a coarse-grained water model.The impact of resolution upon entropy and information in coarse-grained models.Systematic coarse-graining of potential energy landscapes and dynamics in liquids.Tetrahedrality and structural order for hydrophobic interactions in a coarse-grained water model.Construction of non-Markovian coarse-grained models employing the Mori-Zwanzig formalism and iterative Boltzmann inversion.Transferable coarse-grained model for perfluorosulfonic acid polymer membranes.Extending pressure-matching to inhomogeneous systems via local-density potentials.Dynamics in coarse-grained models for oligomer-grafted silica nanoparticles.Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data.Molecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective.Langevin-Poisson-EQT: A dipolar solvent based quasi-continuum approach for electric double layers.Coarse-graining entropy, forces, and structures.Extending the range and physical accuracy of coarse-grained models: Order parameter dependent interactions.Systematic hierarchical coarse-graining with the inverse Monte Carlo method.Equilibrium cluster fluids: pair interactions via inverse design.Systematic and simulation-free coarse graining of homopolymer melts: a relative-entropy-based study.Communication: Pseudoisomorphs in liquids with intramolecular degrees of freedom.Information-theoretic tools for parametrized coarse-graining of non-equilibrium extended systems.Assembly of nothing: equilibrium fluids with designed structured porosity.On the representability problem and the physical meaning of coarse-grained models.The multiscale coarse-graining method. XI. Accurate interactions based on the centers of charge of coarse-grained sites.Variationally Optimized Free-Energy Flooding for Rate Calculation.
P2860
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P2860
Coarse-graining errors and numerical optimization using a relative entropy framework.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年学术文章
@wuu
2011年学术文章
@zh
2011年学术文章
@zh-cn
2011年学术文章
@zh-hans
2011年学术文章
@zh-my
2011年学术文章
@zh-sg
2011年學術文章
@yue
2011年學術文章
@zh-hant
name
Coarse-graining errors and numerical optimization using a relative entropy framework.
@en
Coarse-graining errors and numerical optimization using a relative entropy framework.
@nl
type
label
Coarse-graining errors and numerical optimization using a relative entropy framework.
@en
Coarse-graining errors and numerical optimization using a relative entropy framework.
@nl
prefLabel
Coarse-graining errors and numerical optimization using a relative entropy framework.
@en
Coarse-graining errors and numerical optimization using a relative entropy framework.
@nl
P2860
P356
P1476
Coarse-graining errors and numerical optimization using a relative entropy framework.
@en
P2093
Aviel Chaimovich
M Scott Shell
P2860
P304
P356
10.1063/1.3557038
P407
P577
2011-03-01T00:00:00Z