Develops and tests algorithms adapting inverse Henderson problem solvers to parameterize multi-component interaction potentials from XL-MS data in homogeneous and three-phase systems.
Michaud-Agrawal, E
5 Pith papers cite this work. Polarity classification is still indexing.
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2026 5verdicts
UNVERDICTED 5representative citing papers
Molecular dynamics simulations find that both I and MA defects in MAPbI3 diffuse rapidly at room temperature with barriers of 0.15-0.20 eV, with MA interstitials moving via concerted mechanisms and no MA vacancy migration observed.
Ammonia poisons PEM fuel cell cathodes by ammonium ions displacing hydronium at sulfonic acid sites and forming hydronium-absorbing ion clusters via hydrogen bonds, with higher temperatures helping to break up clusters and restore proton transport.
MDAgent combines multiple AI agents with case-based learning to handle end-to-end molecular dynamics workflows including strategy design, simulation, analysis, and interpretation.
CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.
citing papers explorer
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Methods for Inferring Interaction Potentials from Cross-Linking Mass Spectrometry Data
Develops and tests algorithms adapting inverse Henderson problem solvers to parameterize multi-component interaction potentials from XL-MS data in homogeneous and three-phase systems.
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A Unified microscopic picture of cation and anion migration in MAPbI$_3$
Molecular dynamics simulations find that both I and MA defects in MAPbI3 diffuse rapidly at room temperature with barriers of 0.15-0.20 eV, with MA interstitials moving via concerted mechanisms and no MA vacancy migration observed.
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Poisoning mechanism of ammonia on proton transport and ionomer structure in cathode catalyst layer of PEM fuel cells
Ammonia poisons PEM fuel cell cathodes by ammonium ions displacing hydronium at sulfonic acid sites and forming hydronium-absorbing ion clusters via hydrogen bonds, with higher temperatures helping to break up clusters and restore proton transport.
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MDAgent: A Multi-Agent Framework for End-to-End Molecular Dynamics Research
MDAgent combines multiple AI agents with case-based learning to handle end-to-end molecular dynamics workflows including strategy design, simulation, analysis, and interpretation.
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CovAngelo: A hybrid quantum-classical computing platform for accurate and scalable drug discovery
CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.