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Predicting the Impact of Drug Resistance Mutations on Inhibitor Potency with Molecular Dynamics and Machine Learning
Хэвлэсэн 2025“…Our optimized strategy involves rerefining cocrystal structures to ensure accurate inhibitor geometries and combining parallel molecular dynamics simulations with feature selection to develop a robust machine learning model to predict loss of potency and resistance. …”
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Predicting the Impact of Drug Resistance Mutations on Inhibitor Potency with Molecular Dynamics and Machine Learning
Хэвлэсэн 2025“…Our optimized strategy involves rerefining cocrystal structures to ensure accurate inhibitor geometries and combining parallel molecular dynamics simulations with feature selection to develop a robust machine learning model to predict loss of potency and resistance. …”
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Summary of the meta-analysis results.
Хэвлэсэн 2025“…<div><p>Purpose</p><p>Behcet disease (BD) is an autoimmune disease characterized by diffuse all-sized obliterative vasculitis, thrombotic vasculopathy, and common ocular involvement. This study aims to evaluate the retinal microvascular alterations in BD using optical coherence tomography angiography (OCTA).…”
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Exclusion and inclusion criteria of each study.
Хэвлэсэн 2025“…<div><p>Purpose</p><p>Behcet disease (BD) is an autoimmune disease characterized by diffuse all-sized obliterative vasculitis, thrombotic vasculopathy, and common ocular involvement. This study aims to evaluate the retinal microvascular alterations in BD using optical coherence tomography angiography (OCTA).…”
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Age distribution of participants.
Хэвлэсэн 2025“…Here, we present and evaluate the efficacy of a novel classroom-based computerized learning activity, called <i>SEE+ (Socio-emotional engagement through observation),</i> in supporting and enhancing 7- to 10-year-olds’ emotion recognition and theory of mind judgements through observation and inference. SEE+ involved observing four virtual characters interacting within social scenarios and inferring their mental states. …”
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Critical Role of Intermolecular-Interaction-Mediated Conformational Dynamics in Sensitized OLEDs
Хэвлэсэн 2025“…Since the energy transfer process involves complex interactions between two distinct molecules in amorphous solid film, it remains far from being understood and needs deep insights. …”
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Three-Dimensional Crystals Assembled by Linear Oligopeptoids
Хэвлэсэн 2025“…Here, we report the design of 3D peptoid crystals from linear peptoid hexamers, derived from amphiphilic diblock sequences that typically form crystalline two-dimensional (2D) nanosheets. By removing the amorphous domains and tuning the chain termini, crystalline lamellae up to 500 nm thick were achieved, far exceeding the thickness of typical nanosheets (on the order of a few nanometers). …”
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Three-Dimensional Crystals Assembled by Linear Oligopeptoids
Хэвлэсэн 2025“…Here, we report the design of 3D peptoid crystals from linear peptoid hexamers, derived from amphiphilic diblock sequences that typically form crystalline two-dimensional (2D) nanosheets. By removing the amorphous domains and tuning the chain termini, crystalline lamellae up to 500 nm thick were achieved, far exceeding the thickness of typical nanosheets (on the order of a few nanometers). …”