Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 10 of 10 for “"CG-MD"”.
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Engineering the future of Hybrid Materials with Coarse-Grained Molecular Dynamics
… these complex materials is coarse-grained (CG) molecular dynamics (MD) which allows researchers to capture molecular-level interactions while efficiently modeling larger, structurally diverse systems over longer timescales, bridging the gap between atomic-level insights and macroscopic …
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Transferable Coarse-Grained Models: From Hydrocarbons to Polymers, and Backmapped by Machine Learning
Coarse-grained (CG) molecular dynamics (MD) simulations have seen a wide range of applications from biomolecules, polymers to graphene and metals. In CG MD simulations, atomistic groups are represented by beads, which reduces the degrees of freedom in the systems and allows larger timesteps. Thus, …
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A comparative numerical study on the failure evolution at different simulation scales
… particle method, molecular dynamics (MD), has been widely utilized for simulating the movements of atoms or molecules. Although MD is an accurate tool at nanoscale, it would cost numerous computational resources. To obtain similar nanoscale information with less cost, a developed …
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Accelerator-based look-up table for coarse-grained molecular dynamics computations
Molecular Dynamics (MD) is a simulation technique widely used by computational chemists and biologists to simulate and observe the physical properties of a system of particles or molecules. The method provides invaluable three-dimensional structural and transport property data for macromolecules …
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Advanced simulations of cross-linked thermoset and conjugated polymers for multifunctional applications
… integrates coarse-grained molecular dynamics (CG-MD), density functional theory (DFT), and machine learning (ML) to investigate and optimize cross-linked thermosets and conjugated polymers (CPs). The first part of this study utilizes CG-MD simulations to explore how cross-link density (c) and …
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Multiscale models for structure and dynamics of confined fluids
… methods such as molecular dynamics (MD) simulations. Also, being a continuum approach, EQT is very simple to implement and is computationally several orders of magnitude faster than MD simulations. The central task in EQT is the development of quasi-continuum potential models that …
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Development of Transferable Coarse-Grained Models of Amino Acids
… to develop accurate transferable coarse-grained (CG) models of those amino acids. In CG models, several atoms are represented together as a single pseudo-atom or "bead," which can allow the modeling of processes like self-assembly of biomolecules and biomaterials through reduction of degrees of …
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The Interaction of Cofilin with the Actin Filament
… docking, all atom molecular dynamics: AA MD) simulations, and Coarse Grain MD: CG MD) can help in understanding the interactions between cofilin and F-actin. Iteratively combining these methods with biochemical and mutagenesis experiments to reach a consensus offer a guide towards a more …
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Elucidating TRPA1 Ion Channel Aberrations in Oesophageal Adenocarcinoma.
… dynamics are studied by Molecular Dynamics (MD) simulations. MD analyses in coarse- grain (CG) resolution reveal a flexible hinging of the otherwise rigid ARD. OAC point mutations are located on the predicted flexible loop, and I hypothesize that these mutations alter protein dynamics and …
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Using Deep Learning to Understand and Design Heterogeneous Materials
… to traditional atomistic molecular dynamics (MD) simulations, our proposed method demonstrates enhanced efficiency and broad applicability. Apart from addressing forward problems (from structure to property), we also showcase the utility of AI-based methods in addressing the notoriously …