6 papers · ranked by Valyu relevance
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Considering the harsh surface conditions on Mars, terrestrial organisms that can survive and remain detectable after exposure to similar conditions provide invaluable models for guiding current and future search-for-life missions. To this end, we evaluated the extremophilic archaeon Acidianus manzaensis grown on…
José J. Naveja-Romero, Fernanda I. Saldívar-González, Diana L. Prado-Romero, Angel J. Ruiz-Moreno + 3 more
The manuscript discusses recent advances on computer-aided drug discovery (CADD) with focus on data-dependent drug discovery. Herein, we do not intend to review the many CADD methodologies comprehensively. Instead, the review discusses progress on selected concepts, methodologies, resources, and applications that are…
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Computer-aided synthesis planning aims to identify viable synthetic routes from a target compound to readily available building blocks by iteratively decomposing molecules into smaller precursors. Self-play search algorithms, trained with simulated experience, reach state-of-the-art performance. However, these methods…
Peter Reinholdt, Erik Kjellgren, Casper Steinmann, Jógvan Magnus Haugaard Olsen
The fragment-based polarizable embedding model combined with an appropriate electronic-structure method constitutes a highly efficient and accurate multiscale approach for computing spectroscopic properties of a central moiety including effects from its molecular environment through an embedding potential. There is…
Suvi Heinonen, Artturi Koivuniemi, Matthew Davies, Mikko Karttunen + 2 more
Synthetic monomycoloyl glycerol (MMG) analogs possess robust immunostimulatory activity and are investigated as adjuvants for subunit vaccines in preclinical and clinical studies. These synthetic lipids consist of a glycerol moiety attached to a corynomycolic acid. Previous experimental studies have shown that the…
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Nature employs proteins as molecular machines to orchestrate numerous intricate biological processes. Natural proteins are primarily synthesized from 22 proteinogenic amino acids. In principle, developing abiotic proteins with novel non-proteinogenic residues can expand their functional space, enabling the discovery of…