Reverse Coarse-Graining for Equation-Free Modeling: Application to Multiscale Molecular Dynamics-Reference-Cited by-同舟云学术

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Reverse Coarse-Graining for Equation-Free Modeling: Application to Multiscale Molecular Dynamics

Published:2016-10-24 Issue:11 Volume:12 Page:5541-5548
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Abi Mansour Andrew¹,Ortoleva Peter J.¹

Affiliation:

1. Department of Chemistry and Center for Theoretical and Computational Nanoscience, Indiana University, Bloomington, Indiana 47405, United States

Funder

National Center for Advancing Translational Sciences

Indiana University

Lilly Endowment

Division of Materials Research

College of Arts and Sciences, Indiana University Bloomington

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00348

Reference38 articles.

1. Nanoparticle Dynamics: A Multiscale Analysis of the Liouville Equation

2. Multiscaling for classical nanosystems: Derivation of Smoluchowski & Fokker–Planck equations

3. Self-assembly of nanocomponents into composite structures: Derivation and simulation of Langevin equations

4. Thermal nanostructure: An order parameter multiscale ensemble approach

5. Implicit Time Integration for Multiscale Molecular Dynamics Using Transcendental Padé Approximants

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1. Development of reverse mapping system bridging dissipative particle dynamics and fragment molecular orbital calculation;Japanese Journal of Applied Physics;2023-11-01

2. Atomic-level reconstruction of biomolecules by a rigid-fragment- and local-frame-based (RF-LF) strategy;Journal of Molecular Modeling;2020-01-21

3. Temporally Coarse-Grained All-Atom Molecular Dynamics Achieved via Stochastic Padé Approximants;The Journal of Physical Chemistry B;2020-01-20

4. Efficient data-driven reduced-order models for high-dimensional multiscale dynamical systems;Computer Physics Communications;2018-09

5. Multiscale time-dependent density functional theory: Demonstration for plasmons;The Journal of Chemical Physics;2017-08-07

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