-
português (Brazil)
- Último Mês
- Pesquisa Segura: Ligada
Micro-level unloading behaviors of clay aggregates: A coarse-grained ...
www.sciencedirect.com/science/article/pii/S0032591024005655 Private View
Combining the advantages of time step, meshing, simulated time, and accuracy, coarse-grained molecular dynamics simulations (CGMD) have been extensively adopted in the fields of computational materials science and physical chemistry. Generally, CGMD simulations can coarsen several atoms or molecules into individual beads.
O PrivateView permite visualizar um site sem visitá-lo diretamente. Suas informações nunca são compartilhadas com o site ao usar o PrivateView.
Combining the advantages of time step, meshing, simulated time, and accuracy, coarse-grained molecular dynamics simulations (CGMD) have been extensively adopted in the fields of computational materials science and physical chemistry. Generally, CGMD simulations can coarsen several atoms or molecules into individual beads.
Coarse-grained force field for ZIF-8: A study on adsorption, diffusion ...
pubs.aip.org/aip/jcp/article/160/20/204706/3294574/Coarse-grained-force-field... Private View
Coarse-grained (CG) simulations shine a spotlight on the often-neglected influences of defects, pressure effects, and spatial disorders on the performance of MOFs. These simulations are not just beneficial but indispensable for high-demand applications, such as mixed matrix membranes and intricate biological system interfaces.
Coarse-grained (CG) simulations shine a spotlight on the often-neglected influences of defects, pressure effects, and spatial disorders on the performance of MOFs. These simulations are not just beneficial but indispensable for high-demand applications, such as mixed matrix membranes and intricate biological system interfaces.
Evaluation of Essential Dynamics and Fixed-Length Coarse Graining for ...
testpubschina.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 ...
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 ...
DEM Investigation of the Effect of Gradation on the Strength, Dilatancy ...
ascelibrary.org/doi/abs/10.1061/JGGEFK.GTENG-12310?af=R Private View
AbstractDesign of geosystems built on coarse-grained soils with broader gradations are typically based on methodologies developed for clean sands without explicit ... and A. Martinez. 2020. “A DEM study of the evolution of fabric of coarse-grained materials during oedometric and isotropic compression.” In Proc., Geo-Congress 2020 ...
AbstractDesign of geosystems built on coarse-grained soils with broader gradations are typically based on methodologies developed for clean sands without explicit ... and A. Martinez. 2020. “A DEM study of the evolution of fabric of coarse-grained materials during oedometric and isotropic compression.” In Proc., Geo-Congress 2020 ...
One-Dimensional Compression Fractal Theory and Experimental ...
ascelibrary.org/doi/10.1061/IJGNAI.GMENG-9255 Private View
Coarse-grained soil particles are suspectible to breakage under high-stress conditions, with particle breakage being the main reason for the compression of samples. The compression coefficient λ in the e –log σ ′ curve is closely related to the degree of particle breakage.
Coarse-grained soil particles are suspectible to breakage under high-stress conditions, with particle breakage being the main reason for the compression of samples. The compression coefficient λ in the e –log σ ′ curve is closely related to the degree of particle breakage.
The multi-scale polarizable pseudo-particle solvent coarse-grained ...
www.semanticscholar.org/paper/The-multi-scale-polarizable-pseudo-particle... Private View
We discuss key parameters that affect the reliability of hybrid simulations in the aqueous phase based on an efficient multi-scale coarse-grained polarizable pseudo-particle approach, denoted as pppl, to model the solvent water, whereas solutes are modeled using an all atom polarizable force field. Among those parameters, the extension of the solvent domain (SD) at the solute vicinity (domain ...
We discuss key parameters that affect the reliability of hybrid simulations in the aqueous phase based on an efficient multi-scale coarse-grained polarizable pseudo-particle approach, denoted as pppl, to model the solvent water, whereas solutes are modeled using an all atom polarizable force field. Among those parameters, the extension of the solvent domain (SD) at the solute vicinity (domain ...
Interparticle Interactions of Dendrimer, Comb, and Linear Grafted ...
pubs.acs.org/doi/10.1021/acs.macromol.4c00235 Private View
Here, we employ coarse-grained molecular dynamics simulations to examine the effect of ligand architecture, grafting density, and NP size on the dispersion behavior of polymer-grafted NPs. Among the ligand architectures studied (linear, dendron, and comb), comb ligands with short backbones (BBs) ...
Here, we employ coarse-grained molecular dynamics simulations to examine the effect of ligand architecture, grafting density, and NP size on the dispersion behavior of polymer-grafted NPs. Among the ligand architectures studied (linear, dendron, and comb), comb ligands with short backbones (BBs) ...
ANNaMo: Coarse-grained modeling for folding and assembly of RNA and DNA ...
pubs.aip.org/aip/jcp/article/160/20/205102/3295374/ANNaMo-Coarse-grained... Private View
In this article, we present a new coarse-grained model for investigating the folding dynamics of nucleic acids. Our model represents three nucleotides with a patchy particle and is parameterized using well-established nearest-neighbor models.
In this article, we present a new coarse-grained model for investigating the folding dynamics of nucleic acids. Our model represents three nucleotides with a patchy particle and is parameterized using well-established nearest-neighbor models.
Implicit transfer operator learning | Proceedings of the 37th ...
dl.acm.org/doi/10.5555/3666122.3667704 Private View
Supplemental Material. Available for Download. pdf. 3666122.3667704_supp.pdf (8.1 MB) Supplemental material. References ... Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics. 2023. eprint: arXiv:2302.00600. Google Scholar; Hao Wu and Frank Noé.
Supplemental Material. Available for Download. pdf. 3666122.3667704_supp.pdf (8.1 MB) Supplemental material. References ... Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics. 2023. eprint: arXiv:2302.00600. Google Scholar; Hao Wu and Frank Noé.
CGeNArate: a sequence-dependent coarse-grained model of DNA for ...
academic.oup.com/nar/advance-article/doi/10.1093/nar/gkae444/7685160 Private View
Materials and methods. CGeNArate is intended to simulate duplex DNA, not extremely far from the equilibrium geometry ... Coarse-grained simulation of yeast gene YCL020W containing 1317 bp, and Mitochondrial DNA. (A, B) Time evolution of the radius of gyration ...
Materials and methods. CGeNArate is intended to simulate duplex DNA, not extremely far from the equilibrium geometry ... Coarse-grained simulation of yeast gene YCL020W containing 1317 bp, and Mitochondrial DNA. (A, B) Time evolution of the radius of gyration ...
Mais >
Fluctuating entropy production on the coarse-grained level: Inference ...
journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.6.023175 Private View
Open Access. Fluctuating entropy production on the coarse-grained level: Inference and localization of irreversibility. Julius Degünther, Jann van der Meer, and Udo Seifert. Phys. Rev. Research 6, 023175 – Published 16 May 2024. More. PDF HTML Export Citation. Abstract.
Open Access. Fluctuating entropy production on the coarse-grained level: Inference and localization of irreversibility. Julius Degünther, Jann van der Meer, and Udo Seifert. Phys. Rev. Research 6, 023175 – Published 16 May 2024. More. PDF HTML Export Citation. Abstract.
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. The extent to which the system is broken down...
Coarse-grained models are computational models that mimic the behaviour of a complex system by breaking it down into simpler sub-components. The extent to which the system is broken down...
[2405.12356] Coarse-graining conformational dynamics with multi ...
arxiv.org/abs/2405.12356 Private View
A data-driven ab initio generalized Langevin equation (AIGLE) approach is developed to learn and simulate high-dimensional, heterogeneous, coarse-grained conformational dynamics. Constrained by the fluctuation-dissipation theorem, the approach can build coarse-grained models in dynamical consistency with all-atom molecular dynamics. We also propose practical criteria for AIGLE to enforce long ...
A data-driven ab initio generalized Langevin equation (AIGLE) approach is developed to learn and simulate high-dimensional, heterogeneous, coarse-grained conformational dynamics. Constrained by the fluctuation-dissipation theorem, the approach can build coarse-grained models in dynamical consistency with all-atom molecular dynamics. We also propose practical criteria for AIGLE to enforce long ...
Coarse-graining conformational dynamics with multi-dimensional ...
arxiv.org/html/2405.12356v1 Private View
Abstract. A data-driven ab initio generalized Langevin equation (AIGLE) approach is developed to learn and simulate high-dimensional, heterogeneous, coarse-grained conformational dynamics. Constrained by the fluctuation-dissipation theorem, the approach can build coarse-grained models in dynamical consistency with all-atom molecular dynamics.
Abstract. A data-driven ab initio generalized Langevin equation (AIGLE) approach is developed to learn and simulate high-dimensional, heterogeneous, coarse-grained conformational dynamics. Constrained by the fluctuation-dissipation theorem, the approach can build coarse-grained models in dynamical consistency with all-atom molecular dynamics.
The Amber Force Fields
ambermd.org/AmberModels_sirah.php Private View
Coarse-grained simulations with SIRAH. SIRAH Software and Download The South American Initiative for a Rapid and Accurate Hamiltonian (SIRAH) force field is a coarse grain model for biomolecules. SIRAH Tutorials for Amber The SIRAH coarse grain force field has been implemented in Amber. SIRAH has made a suite of tutorials specifically for Amber.
Coarse-grained simulations with SIRAH. SIRAH Software and Download The South American Initiative for a Rapid and Accurate Hamiltonian (SIRAH) force field is a coarse grain model for biomolecules. SIRAH Tutorials for Amber The SIRAH coarse grain force field has been implemented in Amber. SIRAH has made a suite of tutorials specifically for Amber.
Materials | Free Full-Text | Effect of Rotary Swaging on Mechanical ...
www.mdpi.com/1996-1944/17/11/2525 Private View
Abdulstaar et al. found that the fatigue limit of the swaged fine-grained 1050 Al was about 125% higher than that of the original coarse-grained material . They also pointed out that the more limited ductility and hardening ability of the swaged material increased the fatigue crack growth rate .
Abdulstaar et al. found that the fatigue limit of the swaged fine-grained 1050 Al was about 125% higher than that of the original coarse-grained material . They also pointed out that the more limited ductility and hardening ability of the swaged material increased the fatigue crack growth rate .
Exploring unusual Lüders deformation in ultrafine-grained high-Mn ...
www.tandfonline.com/doi/full/10.1080/21663831.2024.2359611 Private View
This phenomenon has been frequently observed in coarse-grained low-carbon ferritic steel with a BCC structure [Citation 1, Citation 2]. ... [Citation 3]. Interestingly, ultrafine-grained (UFG) materials also frequently exhibit Lüders deformation, irrespective of their crystal structure and the presence of solute atoms [Citation 4–10].
This phenomenon has been frequently observed in coarse-grained low-carbon ferritic steel with a BCC structure [Citation 1, Citation 2]. ... [Citation 3]. Interestingly, ultrafine-grained (UFG) materials also frequently exhibit Lüders deformation, irrespective of their crystal structure and the presence of solute atoms [Citation 4–10].
Mesoscopic simulation of strength and deformation characteristics of ...
ytlx.whrsm.ac.cn/EN/Y2013/V34/I7/2077 Private View
Abstract: Coarse grained material is the aggregation of rock particles with certain gradation, which has special physical and mechanical properties.
Abstract: Coarse grained material is the aggregation of rock particles with certain gradation, which has special physical and mechanical properties.
Micrometeorite collections: a review and their current status
royalsocietypublishing.org/doi/10.1098/rsta.2023.0195 Private View
2. The classification of micrometeorites. Micrometeorites are classified on the basis of the degree of thermal alteration suffered during atmospheric entry into three groups, the unmelted, partially melted and melted micrometeorites [].Unmelted micrometeorites, typically angular to subangular particles, are classified primarily into the fined-grained, coarse-grained and ultracarbonaceous ...
2. The classification of micrometeorites. Micrometeorites are classified on the basis of the degree of thermal alteration suffered during atmospheric entry into three groups, the unmelted, partially melted and melted micrometeorites [].Unmelted micrometeorites, typically angular to subangular particles, are classified primarily into the fined-grained, coarse-grained and ultracarbonaceous ...
FUSU: A Multi-temporal-source Land Use Change Segmentation Dataset for ...
arxiv.org/pdf/2405.19055 Private View
FUSU: A Multi-temporal-source Land Use Change Segmentation Dataset for Fine-grained Urban Semantic Understanding Shuai Yuan1, Guancong Lin2, Lixian Zhang3, Runmin Dong4, Jinxiao Zhang4, Shuang Chen1, Juepeng Zheng2, Jie Wang5, and Haohuan Fu6 1The University of Hong Kong 2Sun Yat-Sen University, Zhuhai 3National Supercomputing Center, Shenzhen 4Tsinghua University
FUSU: A Multi-temporal-source Land Use Change Segmentation Dataset for Fine-grained Urban Semantic Understanding Shuai Yuan1, Guancong Lin2, Lixian Zhang3, Runmin Dong4, Jinxiao Zhang4, Shuang Chen1, Juepeng Zheng2, Jie Wang5, and Haohuan Fu6 1The University of Hong Kong 2Sun Yat-Sen University, Zhuhai 3National Supercomputing Center, Shenzhen 4Tsinghua University