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Evaluation of Essential Dynamics and Fixed-Length Coarse Graining for ...
pubs.acs.org/doi/10.1021/acs.jpcb.3c08198 Private View
For multiscale modeling of biomolecules, reliable coarse-grained (CG) models can offer great potential to simulate larger temporal and spatial scales than traditional all-atom (AA) models. In this study, we explore the essential dynamics coarse graining (EDCG) and fixed-length coarse graining (FLCG) approaches for constructing highly coarse-grained models for multidomain proteins (MDPs), with ...
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For multiscale modeling of biomolecules, reliable coarse-grained (CG) models can offer great potential to simulate larger temporal and spatial scales than traditional all-atom (AA) models. In this study, we explore the essential dynamics coarse graining (EDCG) and fixed-length coarse graining (FLCG) approaches for constructing highly coarse-grained models for multidomain proteins (MDPs), with ...
Coarse-grained models - Latest research and news | Nature
www.nature.com/subjects/coarse-grained-models Private View
Coarse-grained models are computational models that mimic the behaviour of a complex system by breaking it down into simpler sub-components. ... Revealing process and material parameter effects on ...
Coarse-grained models are computational models that mimic the behaviour of a complex system by breaking it down into simpler sub-components. ... Revealing process and material parameter effects on ...
Enhancing Coarse-Grained Models through Machine Learning
pubs.acs.org/doi/10.1021/acs.jcim.4c00537 Private View
The system size and sampling time issues can be lessened by representing the system in a low-resolution “Coarse-Grained” (CG) model which significantly reduces the number of particles in the system. ... and material properties is of basic concern in modern soft material science and includes std. properties of bulk materials and surface and ...
The system size and sampling time issues can be lessened by representing the system in a low-resolution “Coarse-Grained” (CG) model which significantly reduces the number of particles in the system. ... and material properties is of basic concern in modern soft material science and includes std. properties of bulk materials and surface and ...
Plastic shakedown limit of geosynthetic reinforced coarse-grained soil ...
www.sciencedirect.com/science/article/pii/S0266114424000402 Private View
Test materials2.1. Coarse-grained soil. The soil used in this study is a mixture of 50.4% graded broken stone, 43.6% sand, and 6% silty clay by dry weight. ... The behavior of coarse-grained soils reinforced with geogrid and geocell is investigated through cyclic triaxial tests, and a prediction model for the plastic shakedown limit is ...
Test materials2.1. Coarse-grained soil. The soil used in this study is a mixture of 50.4% graded broken stone, 43.6% sand, and 6% silty clay by dry weight. ... The behavior of coarse-grained soils reinforced with geogrid and geocell is investigated through cyclic triaxial tests, and a prediction model for the plastic shakedown limit is ...
Research Progress on Metallic Heterostructure Materials
link.springer.com/article/10.1007/s12666-024-03339-3 Private View
In recent years, nanocrystalline gradient materials have been a major research focus. Fang et al. [] found that when copper thin films with nanocrystalline grains were constrained by a coarse-grain copper substrate, the localized strain failure of the nanocrystalline film could be delayed, and the gradient nanocrystalline film exhibited a yield strength 10 times higher than the substrate.
In recent years, nanocrystalline gradient materials have been a major research focus. Fang et al. [] found that when copper thin films with nanocrystalline grains were constrained by a coarse-grain copper substrate, the localized strain failure of the nanocrystalline film could be delayed, and the gradient nanocrystalline film exhibited a yield strength 10 times higher than the substrate.
Enhancing Coarse-Grained Models through Machine Learning - ACS Publications
pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c00537 Private View
Enhancing Coarse-Grained Models through Machine Learning Cite This: J. Chem. Inf. Model. 2024, 64, 2931−2932 Read Online ACCESS Metrics & More Article Recommendations C omputer simulations, particularly molecular dynamics (MD) simulations, are effective tools for studying microscopic and dynamic details of complex systems governing
Enhancing Coarse-Grained Models through Machine Learning Cite This: J. Chem. Inf. Model. 2024, 64, 2931−2932 Read Online ACCESS Metrics & More Article Recommendations C omputer simulations, particularly molecular dynamics (MD) simulations, are effective tools for studying microscopic and dynamic details of complex systems governing
Impact of several coarse-graining models on a pilot-scale fluidized bed ...
www.semanticscholar.org/paper/Impact-of-several-coarse-graining-models-on-a... Private View
Recent studies highlight coarse-grained discrete element method (CGDEM) as a helpful tool for mitigating the computational cost associated with original discrete element method (DEM) simulations in large-scale industrial applications such as fluidized beds. This approach achieves cost savings by reducing the number of particles in the domain, while increasing their size.
Recent studies highlight coarse-grained discrete element method (CGDEM) as a helpful tool for mitigating the computational cost associated with original discrete element method (DEM) simulations in large-scale industrial applications such as fluidized beds. This approach achieves cost savings by reducing the number of particles in the domain, while increasing their size.
A state-dependent bounding surface model of coarse-grained materials ...
www.semanticscholar.org/paper/A-state-dependent-bounding-surface-model-of... Private View
A state-dependent bounding surface model of coarse-grained materials considering effect of initial grain size distribution @article{Chen2024ASB, title={A state-dependent bounding surface model of coarse-grained materials considering effect of initial grain size distribution}, author={Jiarui Chen and Chunshun Zhang and Congying Li and Chenhui ...
A state-dependent bounding surface model of coarse-grained materials considering effect of initial grain size distribution @article{Chen2024ASB, title={A state-dependent bounding surface model of coarse-grained materials considering effect of initial grain size distribution}, author={Jiarui Chen and Chunshun Zhang and Congying Li and Chenhui ...
An encompassed representation of timescale hierarchies in first ... - PNAS
www.pnas.org/doi/10.1073/pnas.2317781121 Private View
To capture interpretable coarse-grained kinetics for each of the extracted timescale hierarchies, we develop an exact lumping scheme which ensures, for each hierarchy, that the slow timescales of the original rate equation are preserved exactly and the probabilities of the coarse-grained states are equivalent to the sum of the probabilities of the constituent nodes.
To capture interpretable coarse-grained kinetics for each of the extracted timescale hierarchies, we develop an exact lumping scheme which ensures, for each hierarchy, that the slow timescales of the original rate equation are preserved exactly and the probabilities of the coarse-grained states are equivalent to the sum of the probabilities of the constituent nodes.
Fluctuating entropy production on the coarse-grained level: Inference ...
journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.6.023175 Private View
Figure 3. Entropy production as a fluctuating quantity on the coarse-grained level in the steady state. All data are generated using the network shown in Fig. 2.The rates used for simulations and further numerical details are provided in Appendix pp4.Blue lines and markers indicate quantities on the microscopic level, whereas the coarse-grained level is denoted with red lines and markers.
Figure 3. Entropy production as a fluctuating quantity on the coarse-grained level in the steady state. All data are generated using the network shown in Fig. 2.The rates used for simulations and further numerical details are provided in Appendix pp4.Blue lines and markers indicate quantities on the microscopic level, whereas the coarse-grained level is denoted with red lines and markers.
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HEroBM: a deep equivariant graph neural network for universal ...
arxiv.org/abs/2404.16911 Private View
Molecular simulations have assumed a paramount role in the fields of chemistry, biology, and material sciences, being able to capture the intricate dynamic properties of systems. Within this realm, coarse-grained (CG) techniques have emerged as invaluable tools to sample large-scale systems and reach extended timescales by simplifying system representation. However, CG approaches come with a ...
Molecular simulations have assumed a paramount role in the fields of chemistry, biology, and material sciences, being able to capture the intricate dynamic properties of systems. Within this realm, coarse-grained (CG) techniques have emerged as invaluable tools to sample large-scale systems and reach extended timescales by simplifying system representation. However, CG approaches come with a ...
Enhanced deformation-induced FCC-HCP transformation of a metastable ...
www.sciencedirect.com/science/article/pii/S0921509324005410 Private View
We report the grain-size-dependent FCC-to-HCP TRIP behavior and mechanical properties of this material. Previous studies on the grain size dependency of deformation-induced FCC to the HCP martensitic transformation in FeMnCoCr-based nonequiatomic HEAs compared materials with fine grain sizes of less than 10 μm and coarse grains larger than 100 ...
We report the grain-size-dependent FCC-to-HCP TRIP behavior and mechanical properties of this material. Previous studies on the grain size dependency of deformation-induced FCC to the HCP martensitic transformation in FeMnCoCr-based nonequiatomic HEAs compared materials with fine grain sizes of less than 10 μm and coarse grains larger than 100 ...
Exceptional cryogenic-to-ambient impact toughness of a ... - ScienceDirect
www.sciencedirect.com/science/article/pii/S1359645424003719 Private View
Coarse-grained microstructure: The CG microstructure was prepared by conventional thermo-mechanical processing (Fig. 1 (a)). After the rough rolling, eight passes of finish rolling were applied to decrease the thickness from 85 to ∼5 mm; during the process, the temperature of the CG plate dropped to ∼1123 K from the initial ∼1323 K.
Coarse-grained microstructure: The CG microstructure was prepared by conventional thermo-mechanical processing (Fig. 1 (a)). After the rough rolling, eight passes of finish rolling were applied to decrease the thickness from 85 to ∼5 mm; during the process, the temperature of the CG plate dropped to ∼1123 K from the initial ∼1323 K.
Optimizing Coarse-Grained Models for Large-Scale Membrane ... - bioRxiv
www.biorxiv.org/content/10.1101/2024.05.13.594009v1 Private View
Coarse-grained (CG) models have been developed for studying membrane proteins at physiologically relevant scales. Such methods, including popular CG lipid models, exhibit stability and efficiency at moderate scales, but they can become impractical or even unusable beyond a critical size due to various technical issues. Here, we report that these scale-dependent issues can arise from ...
Coarse-grained (CG) models have been developed for studying membrane proteins at physiologically relevant scales. Such methods, including popular CG lipid models, exhibit stability and efficiency at moderate scales, but they can become impractical or even unusable beyond a critical size due to various technical issues. Here, we report that these scale-dependent issues can arise from ...
Equivalence analysis between Quasi-coarse-grained and Atomistic ...
paperswithcode.com/paper/equivalence-analysis-between-quasi-coarse Private View
Equivalence analysis between Quasi-coarse-grained and Atomistic Simulations. In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales. However, this letter presents ...
Equivalence analysis between Quasi-coarse-grained and Atomistic Simulations. In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales. However, this letter presents ...
Coarse-Grained Model of Glycosaminoglycans for Biomolecular Simulations ...
oar.a-star.edu.sg/public/communities-collections/articles/19805 Private View
The high molecular weight, heterogeneity, and flexibility of GAGs hamper their characterization at atomic resolution, but this may be circumvented via coarse-grained (CG) approaches. In this work, we report a CG model for a library of common GAG types in their isolated or proteoglycan-linked states compatible with version 2.2 (v2.2) of the widely popular CG Martini force field.
The high molecular weight, heterogeneity, and flexibility of GAGs hamper their characterization at atomic resolution, but this may be circumvented via coarse-grained (CG) approaches. In this work, we report a CG model for a library of common GAG types in their isolated or proteoglycan-linked states compatible with version 2.2 (v2.2) of the widely popular CG Martini force field.
6 Types of Backfill Materials Used in Construction
www.engineersdaily.com/2016/04/6-types-of-backfill-materials-used-in... Private View
Backfill materials that are commonly used are described below with their engineering properties. 1. Coarse-grained soils. Coarse-grained soils include gravelly and sandy soils and range from clayey sands (SC) through the well-graded gravels of gravel-sand mixtures (GW) with little or no fines. They will exhibit slight to no plasticity.
Backfill materials that are commonly used are described below with their engineering properties. 1. Coarse-grained soils. Coarse-grained soils include gravelly and sandy soils and range from clayey sands (SC) through the well-graded gravels of gravel-sand mixtures (GW) with little or no fines. They will exhibit slight to no plasticity.
(PDF) Effect of Pre-Weld Heat Treatment on the ... - ResearchGate
www.researchgate.net/publication/380678834_Effect_of_Pre-Weld_Heat_Treatment... Private View
The effect of pre-weld heat treatment on the microstructure and low-temperature impact toughness of the coarse-grained heat-affected zone (CGHAZ) after simulated welding was systematically ...
The effect of pre-weld heat treatment on the microstructure and low-temperature impact toughness of the coarse-grained heat-affected zone (CGHAZ) after simulated welding was systematically ...
Zr as an Alternative Grain Refiner in the Novel AlSi5Cu2Mg Alloy - MDPI
www.mdpi.com/2075-4701/14/5/581 Private View
Al-Si-Cu-Mg alloys are among the most significant types of aluminum alloys, accounting for 85–90% of all castings used in the automotive sector. These alloys are used, for example, in the manufacturing of engine blocks and cylinder heads due to their excellent specific strength (ratio of strength to specific weight) and superior castability and thermal conductivity. This study investigated ...
Al-Si-Cu-Mg alloys are among the most significant types of aluminum alloys, accounting for 85–90% of all castings used in the automotive sector. These alloys are used, for example, in the manufacturing of engine blocks and cylinder heads due to their excellent specific strength (ratio of strength to specific weight) and superior castability and thermal conductivity. This study investigated ...
Research Progress | Structural Coarse-Graining via Multiobjective ...
www.xjtlu.edu.cn/en/news/2024/05/research-progress-sci Private View
Table 1: (a) Schematics of a coarse-grained polystyrene chain for the illustration of separations in bonded interactions: bond length L, bond angle φ, and dihedral angle φ; (b)Coarse-grained mapping between all-atom model and coarse-grained model of a ten-monomer polystyrene chain. ... Materials and proofreading: Dr. Zhenghao Wu. May 14, 2024 ...
Table 1: (a) Schematics of a coarse-grained polystyrene chain for the illustration of separations in bonded interactions: bond length L, bond angle φ, and dihedral angle φ; (b)Coarse-grained mapping between all-atom model and coarse-grained model of a ten-monomer polystyrene chain. ... Materials and proofreading: Dr. Zhenghao Wu. May 14, 2024 ...