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Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases
Methyl transferases (MTases) are a well-studied class of enzymes for which competing enzymatic enhancement mechanisms have been …
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Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases
The Protein’s Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: The Case of SyrB2/SyrB1
Biosynthetic enzyme complexes selectively catalyze challenging chemical transformations, including alkane functionalization (e.g., …
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The Protein’s Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: The Case of SyrB2/SyrB1
Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis
We investigate unexpectedly short non-covalent distances (<85% of the sum of van der Waals radii) in X-ray crystal structures of …
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Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis
Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models
High-throughput computational screening for chemical discovery mandates the automated and unsupervised simulation of thousands of new …
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Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models
Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT
Density functional theory (DFT) is widely applied to both molecules and materials, but well known energetic delocalization and static …
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Non-empirical, low-cost recovery of exact conditions with model-Hamiltonian inspired expressions in jmDFT
A quantitative uncertainty metric controls error in neural network-driven chemical discovery
Machine learning (ML) models, such as artificial neural networks, have emerged as a complement to high-throughput screening, enabling …
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A quantitative uncertainty metric controls error in neural network-driven chemical discovery
Anthracene as a Launchpad for a Phosphinidene Sulfide and for Generation of a Phosphorus–Sulfur Material Having the Composition P2S, a Vulcanized Red Phosphorus That Is Yellow
Thermolysis of a pair of dibenzo-7-phosphanorbornadiene compounds is shown to lead to differing behaviors: phosphinidene sulfide …
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Anthracene as a Launchpad for a Phosphinidene Sulfide and for Generation of a Phosphorus–Sulfur Material Having the Composition P2S, a Vulcanized Red Phosphorus That Is Yellow
Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis
Single atom catalysts (SACs) are emergent catalytic materials that have the promise of merging the scalability of heterogeneous …
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Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis
Coding solvation: challenges and opportunities
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Coding solvation: challenges and opportunities
Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models
The conductor-like polarizable continuum model (C-PCM) with switching/Gaussian smooth discretization is a widely used implicit …
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Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models