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 8 of 8 for “"force-field development"”.
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Force Field Development With Gomc A Fast New Monte Carlo Molecular Simulation Code
… simulation in the Gibbs ensemble is presented. Force fields developed using the code are also presented. To fit the models a quantitative fitting process is outlined using a scoring function and heat maps. The presented n-6 force fields include force fields for noble gases and branched alkanes. …
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Atomistic modeling and simulations of 2D materials : chemical vapor deposition, nanoporous defects, force-field development, wetting, and friction
Two-dimensional (2D) materials, such as, graphene, transition metal dichalcogenides (TMDs) (e.g., molybdenum disulfide (MoS₂)), and hexagonal boron nitride (hBN), have recently received considerable attention, due to their layer-number-dependent optoelectronic, mechanical, and barrier properties. …
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Artificial and natural nucleic acid self assembling systems
… these issues, in a small way, with nucleic acid force field development, an attempt at nanostructural design and synthesis using DNA, and a study of the RNA/protein regulatory dynamics of the tryptophan regulatory attenuation protein.</p>
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Elucidating the Structural and Dynamical Properties of the Intrinsically Disordered Protein Nrf2 Using Molecular Dynamics Simulations
… In addition, performance discrepancies between force fields CHARMM36m and Amber99SB*-ILDNP were identified, potentially contributing to future force field development.
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Engineering the future of Hybrid Materials with Coarse-Grained Molecular Dynamics
… and bioactivity. In parallel, CG model development efforts are directed at physically representing lipid bilayer systems, facilitating the simulation of cellular interfaces and hybrid membrane systems. By optimizing parameters with advanced techniques like particle swarm optimization …
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How Atomic Level Interactions Drive Membrane Fusion: Insights From Molecular Dynamics Simulations
… calculations to perform is potential of mean force (PMF) between SYT and bilayer to analyze the effect of Ca2+ on their relative affinities.</p> <p>1-octanol-water partition coefficient (log Kow) of a solute is a key parameter used in the prediction of a wide variety of complex phenomena such …
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Theoretical and simulations-based modeling of micellization in linear and branched surfactant systems
… with simulated micelle results, is proposed. Force-field development for novel surfactant structures is also discussed. Third, a statistical-thermodynamic, single-chain, mean-field theory for linear and branched tail packing is formulated, which enables quantification of the specific energetic …