Oct 9, 2014 · We address the challenges of treating polarization and covalent interactions in docking by developing a hybrid quantum mechanical/molecular ...
Nov 24, 2014 · The QM/MM scoring significantly improved the detection of correct zinc-binding geometries and improved the docking success rate by more than 20% ...
Oct 9, 2014 · We address the challenges of treating polarization and covalent interactions in docking by developing a hybrid quantum mechanical/molecular ...
The performance of both the classical and the QM/MM scoring functions compare favorably to the performance of AutoDock4, AutoDock4Zn, and AutoDock Vina.
The hybrid quantum mechanical/molecular mechanical scoring function based on the semiempirical self-consistent charge density functional tight-binding ...
Toward On-The-Fly Quantum Mechanical/Molecular Mechanical (QM/MM) Docking: Development and Benchmark of a Scoring Function. https://doi.org/10.1021/ci5004152 ...
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The QM/MM scoring significantly improved the detection of correct zinc-binding geometries and improved the docking success rate by more than 20% for several ...
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Apr 21, 2020 · We introduce a QM-based docking scoring function for high-throughput docking and evaluate it on 10 protein systems belonging to diverse protein families.
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Here, we will review recent developments in QM methods, hybrid quantum mechanical/molecular mechanical (QM/MM) methods, and newly emerging quantum machine ...
May 28, 2018 · In this mini-review we present recent applications of explicit QM-based methods in small-molecule docking and scoring, and in the calculation of binding free- ...