Structural Coarse-Graining via Multiobjective Optimization with Differentiable Simulation-Reference-Cited by-同舟云学术

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Structural Coarse-Graining via Multiobjective Optimization with Differentiable Simulation

Published:2024-03-14 Issue:6 Volume:20 Page:2605-2617
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Wu Zhenghao¹^ORCID,Zhou Tianhang²^ORCID

Affiliation:

1. Department of Chemistry, Xi’an Jiaotong-Liverpool University, Suzhou, Jiangsu 215123, P. R. China

2. College of Carbon Neutrality Future Technology, State Key Laboratory of Heavy Oil Processing, China University of Petroleum (Beijing), Beijing 102249, P. R. China

Funder

State Key Laboratory of Heavy Oil Processing

National Natural Science Foundation of China

China University of Petroleum, Beijing

Foundation of United Institute for Carbon Neutrality

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01348

Reference86 articles.

1. Chemically specific coarse‐graining of polymers: Methods and prospects

2. Coarse‐grained molecular dynamics simulation of polymers: Structures and dynamics

3. Systematic coarse-graining of the dynamics of entangled polymer melts: the road from chemistry to rheology

4. Kremer–Grest Models for Commodity Polymer Melts: Linking Theory, Experiment, and Simulation at the Kuhn Scale

5. Combination of Hybrid Particle-Field Molecular Dynamics and Slip-Springs for the Efficient Simulation of Coarse-Grained Polymer Models: Static and Dynamic Properties of Polystyrene Melts

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