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   Articles with "computational discovery" as a keyword



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Computational discovery of new 2D materials using deep learning generative models

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recommendations! Published in 2021 at "ACS applied materials & interfaces"

DOI: 10.1021/acsami.1c01044

Abstract: Two-dimensional (2D) materials have emerged as promising functional materials with many applications such as semiconductors and photovoltaics because of their unique optoelectronic properties. Although several thousand 2D materials have been screened in existing materials databases,… read more here.

Keywords: learning; computational discovery; new materials; deep learning ... See more keywords

Systematic, computational discovery of multicomponent and one-pot reactions

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recommendations! Published in 2024 at "Nature Communications"

DOI: 10.1038/s41467-024-54611-5

Abstract: Discovery of new types of reactions is essential to organic chemistry because it expands the scope of accessible molecular scaffolds and can enable more economical syntheses of existing structures. In this context, the so-called multicomponent… read more here.

Keywords: multicomponent one; chemistry; discovery multicomponent; organic chemistry ... See more keywords

Computational discovery of BRD4 inhibitors for neuroblastoma therapy using pharmacophore screening and molecular simulations

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recommendations! Published in 2025 at "Scientific Reports"

DOI: 10.1038/s41598-025-20714-2

Abstract: BRD4 (“Bromodomain-containing protein 4”), a recognized gene regulator, is an attractive target for therapeutic development, particularly for the management of neuroblastoma. An integrated pharmacoinformatic strategy for the development of new BRD4 inhibitors is examined in… read more here.

Keywords: computational discovery; neuroblastoma therapy; brd4 inhibitors; inhibitors neuroblastoma ... See more keywords

Computational Discovery of SARS-CoV-2 Main Protease Inhibitors Via a Virtual Screening, Molecular Docking, Molecular Dynamics and MM/PBSA Calculations-Driven Approach

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recommendations! Published in 2024 at "New Journal of Chemistry"

DOI: 10.1039/d4nj03475a

Abstract: The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), responsible for coronavirus disease 2019 (COVID-19), has evoked a global pandemic. Due to its rapid transmission rate and severity of illness, the... read more here.

Keywords: sars cov; discovery sars; main protease; cov main ... See more keywords

Computational discovery of two-dimensional tetragonal group IV–V monolayers

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recommendations! Published in 2024 at "RSC Advances"

DOI: 10.1039/d4ra06623e

Abstract: The two-dimensional (2D) hexagonal group IV–V family has attracted significant attention due to their unique properties and potential applications in electronics, spintronics, and photocatalysis. In this study, we report the discovery of a stable tetragonal… read more here.

Keywords: discovery two; dimensional tetragonal; group; two dimensional ... See more keywords

Computational discovery of extremal microstructure families

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recommendations! Published in 2018 at "Science Advances"

DOI: 10.1126/sciadv.aao7005

Abstract: We report the first fully automatic method for discovering microstructure families with extremal physical properties. Modern fabrication techniques, such as additive manufacturing, can be used to create materials with complex custom internal structures. These engineered… read more here.

Keywords: computational discovery; microstructure families; extremal microstructure; discovery extremal ... See more keywords
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Large-Scale Computational Discovery of Binding Motifs in tRNA Fragments

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recommendations! Published in 2021 at "Frontiers in Molecular Biosciences"

DOI: 10.3389/fmolb.2021.647449

Abstract: Accumulating evidence has suggested that tRNA-derived fragments (tRFs) could be loaded to Argonaute proteins and function as regulatory small RNAs. However, their mode of action remains largely unknown, and investigations of their binding mechanisms have… read more here.

Keywords: large scale; computational discovery; discovery binding; binding mechanisms ... See more keywords

Computational Discovery of New Feasible Crystal Structures in Ce3O3N

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recommendations! Published in 2023 at "Crystals"

DOI: 10.3390/cryst13050774

Abstract: Oxynitrides of cerium are expected to have many useful properties but have not been synthesized so far. We identified possible modifications of a not-yet-synthesized Ce3O3N compound, combining global search (GS) and data mining (DM) methods.… read more here.

Keywords: computational discovery; structure; discovery new; structure candidates ... See more keywords

Computational Discovery of Selective Carbonic Anhydrase IX (CA IX) Inhibitors via Pharmacophore Modeling and Molecular Simulations for Cancer Therapy

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recommendations! Published in 2025 at "International Journal of Molecular Sciences"

DOI: 10.3390/ijms26178465

Abstract: Carbonic anhydrase IX (CA IX) is a transmembrane metalloenzyme that is increased in tumor cells under hypoxia and plays an important role in solid tumor acidification. It is a marker of tumor hypoxia and a… read more here.

Keywords: cancer; carbonic anhydrase; anhydrase; discovery selective ... See more keywords