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Andreas W. Götz
Researcher at University of California, San Diego
Publications - 80
Citations - 8133
Andreas W. Götz is an academic researcher from University of California, San Diego. The author has contributed to research in topics: Density functional theory & Interaction energy. The author has an hindex of 26, co-authored 74 publications receiving 6068 citations. Previous affiliations of Andreas W. Götz include San Diego Supercomputer Center & University of Erlangen-Nuremberg.
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Journal ArticleDOI
A broken-symmetry density functional study of structures, energies, and protonation states along the catalytic O-O bond cleavage pathway in ba3 cytochrome c oxidase from Thermus thermophilus.
TL;DR: The importance of His376 in proton uptake and the function of propionate-A/neutral-Asp372 as a gate to prevent the proton from back-flowing to the DNC are shown.
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Water exit pathways and proton pumping mechanism in B-type cytochrome c oxidase from molecular dynamics simulations.
Longhua Yang,Longhua Yang,Åge A. Skjevik,Åge A. Skjevik,Wen-Ge Han Du,Louis Noodleman,Ross C. Walker,Andreas W. Götz +7 more
TL;DR: This work identifies two water exit pathways that connect the water pool above the DNC to the outer P-side of the membrane, which can potentially also act as proton exit transport pathways and demonstrates how the strength of the salt bridge between residues Arg225 and Asp287 depends on the protonation state.
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Bond energy decomposition analysis for subsystem density functional theory
TL;DR: An explicit expression for the dispersion energy in conjunction with Kohn-Sham density functional theory and frozen-density embedding to calculate interaction energies between DNA base pairs and a selected set of amino acid pairs in the hydrophobic core of a small protein Rubredoxin is employed.
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Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program.
TL;DR: The details of a GPU capable exchange correlation (XC) scheme integrated into the open source QUantum Interaction Computational Kernel program, which features an octree based numerical grid point partitioning scheme, GPU enabled grid pruning and basis/primitive function prescreening and fully GPU capable XC energy and gradient algorithms are presented.
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MB-Fit: Software infrastructure for data-driven many-body potential energy functions.
TL;DR: In this paper, the authors present MB-Fit, a software infrastructure for the automated development of many-body potential energy functions (MB-PEFs) for generic molecules within the TTM-nrg (Thole-type model energy) and MB-nr (many-body energy) theoretical frameworks.