Smart DC/DC Wall Plug Design For The DC House Project

Liu, Richard Sinclair

doi:10.15368/theses.2017.115

Cited by 4 publications

(7 citation statements)

References 3 publications

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“…The partial charge refinement is done in an environment aware manner where along with the ESP fitting, the interaction of hydrogen-bond donor and acceptor groups with water are taken into account during the refinement. Within GAAMP, a chi-squared objective is defined, analytical derivates are computed, and the MM parameters are refined by L-BFGS 33,34 optimizer. The framework is applicable for the popular force fields such as GAFF and CGenFF.…”

Section: Introductionmentioning

confidence: 99%

Global Optimization of the Lennard-Jones Parameters for the Drude Polarizable Force Field

Rupakheti

MacKerell

Roux

2021

J. Chem. Theory Comput.

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Molecular dynamics (MD) simulations based on atomic models play an important role in the drug-discovery process to screen molecules, estimate binding free energies, and optimize lead compounds in chemical space. Accurate computations of thermodynamic and kinetic properties using MD simulations are highly dependent on the accuracy of the underlying atomic force field. In this context, going beyond nonpolarizable fixed-charge model by accounting explicitly for induced polarization is highly desirable. The CHARMM polarizable force field based on classical Drude oscillators, in which an auxiliary charged particle is attached via a harmonic spring to its parent nucleus, offers both a computationally convenient and rigorous framework to model explicitly induced electronic polarization in MD simulations. For any molecule of interest, electrostatic partial charges, atomic polarizabilities and Thole shielding factors, as well as bonded parameters can either be determined from ab initio calculations or ascribed from the knowledge-based library of the CHARMM Generalized force field (CGenFF). While this approach is fairly reliable in general, it is well understood that the overall accuracy of the models with respect to thermodynamic properties such as bulk density, enthalpies, and solvation free energies is particularly sensitive to the nonbonded Lennard-Jones (LJ) parameters. In the present study we systematically refined the set of LJ parameters for the atom types available in the Drude force field to best match the experimental thermodynamic properties for 416 small drug-like organic molecules. To further test the transferability of the optimized parameters, the hydration free energy of 372 molecules was computed. The calculations resulted in a small average error of 0.46 kcal/mol and a Pearson R of 0.9, representing a significant improvement over the additive GAFF force field in our previous study, where an average error of ~2 kcal/mol was obtained.SUPPLEMENTARY MATERIAL Refer to https://github.com/chetanrrk/LJOptimization/tree/main/SI for all supplementary information. The README.md contains details about the content. The indicated SI folder in the link includes the following materials: 1.feh.xlsx: Contains free energy of hydration (FEH) of molecules including their scientific name, experimental FEH, FEH computed with optimized LJ and standard combination rule, and FEH computed with optimized LJ and NBFIX based scaled combination rule. 2.init_final_params.xlsx: Contains optimized atom types with initial and optimized Emin and Rmin. 3.training.xlsx: Contains molecules used in training along with their names, molecular volumes (experimental and computed), and heat of vaporization (experimental and computed). 4.testing.xlsx: Contains molecules used in testing along with their names, molecular volumes (experimental and computed), and heat of vaporization (experimental and computed).

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Section: Introductionmentioning

confidence: 99%

Global Optimization of the Lennard-Jones Parameters for the Drude Polarizable Force Field

Rupakheti

MacKerell

Roux

2021

J. Chem. Theory Comput.

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“…The initial conformations for DPS calculations were created by rotating the pseudotorsion (Figure 4B) in steps of 10°, yielding 36 structures. We then built the initial database by first minimizing the starting conformations with a modified version of the LBFGS algorithm 50 and then attempting to make a connection between the minima. For the root-mean-square gradient, we used a convergence criterion of 10 −6 kcal mol −1 .…”

Section: Dpsmentioning

confidence: 99%

Computational Investigation of RNA A-Bulges Related to the Microtubule-Associated Protein Tau Causing Frontotemporal Dementia and Parkinsonism

2018

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Mutations in the human tau gene result in alternative splicing of the tau protein, which causes frontotemporal dementia and Parkinsonism. One disease mechanism is linked to the stability of a hairpin within the microtubule-associated protein tau (MAPT) mRNA, which contains an A-bulge.Here we employ computational methods to investigate the structural and thermodynamic properties of several A-bulge RNAs with different closing base-pairs. We find that the current amber RNA force field has a preference to overstabilize base-triple over stacked states, even though some of the A-bulges are known to prefer stacked states according to NMR studies. We further determined that if the neighboring base-pairs of A-bulges are AU, this situation can lead to base slippage. However, when the 3′-side of the A-bulge has an UA base-pair, the stacked state is stabilized by an extra interaction that is not observed in the other sequences. We suggest that these A-bulge RNA systems could be used as benchmarks to improve the current RNA force fields.

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“…In this setup, the DC supply wire will be wired to the hot prong, and the ground wire will be connected to both the neutral and the ground prongs of the receptacle. This configuration is better illustrated in Figure 7 [10].…”

Section: Physical Specificationsmentioning

confidence: 89%

“…The most recent improvement on the project was implemented by Richard Liu to expand the output voltage range and make the output more accurate [10]. The output range was significantly increased, allowing for output loads from 3V to 36V in discrete steps.…”

Section: Previous Workmentioning

confidence: 99%

“…The output voltage range must be able to cover a wide range of devices, and studies were done in previous iterations of the project to find a suitable range. Sibal [8] and Liu [10] found that many DC devices were between 3V and 24V; to allow for some extra flexibility, the output range of this project will be from 1V to 40V. The output power on each channel will be set to 100W to accommodate the USB-C maximum of 5A at 20V [11].…”

Section: Electrical Specificationsmentioning

confidence: 99%

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Smart DC Wall Outlet Design with Improved Load Voltage Detection

Granieri

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A standard home in the United States has access to the 120V AC power grid for use with home appliances. Many electronics used at home are powered by a DC power supply, which loses energy in the conversion from AC power. The DC House project avoids any conversion between AC and DC by storing energy in batteries as DC power and supplying it directly to DC appliances. While AC systems feature a standardized output voltage, no such standard exists for DC systems. The Smart DC Wall Outlet solves this by automatically adjusting its output voltage to meet any required DC load voltage.A hardware solution was developed using a microcontroller in tandem with a DC to DC Buck converter to monitor trends in the output current and set the output voltage accordingly. The Smart DC Wall Outlet features two 100W output channels that were able to correctly identify the required output voltage of five out of seven test devices.Results indicate that it is possible to generalize the turn on characteristics of DC devices, but that other solutions may find more success. v ACKNOWLEDGMENTS I would like to thank my advisor Dr. Taufik for showing me the true utility of power electronics. I would also like to thank my mother and my sister, Barbara and Rebecca Granieri, along with the rest of my family for helping me through university and encouraging me every step of the way. Last, but not least, I would like to thank my friends for being my support when I was in need. Without these people, none of this would have been possible. vi

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Smart DC/DC Wall Plug Design For The DC House Project

Cited by 4 publications

References 3 publications

Global Optimization of the Lennard-Jones Parameters for the Drude Polarizable Force Field

Global Optimization of the Lennard-Jones Parameters for the Drude Polarizable Force Field

Computational Investigation of RNA A-Bulges Related to the Microtubule-Associated Protein Tau Causing Frontotemporal Dementia and Parkinsonism

Smart DC Wall Outlet Design with Improved Load Voltage Detection

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