Correction to: Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory

IF 3 3区 生物学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY Journal of Computer-Aided Molecular Design Pub Date : 2023-09-29 DOI:10.1007/s10822-023-00531-3
Ioannis Stylianakis, Nikolaos Zervos, Jenn-Huei Lii, Dimitrios A. Pantazis, Antonios Kolocouris
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更正:参考有机分子的构象能:针对耦合簇理论的常用有效计算方法的基准。
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来源期刊
Journal of Computer-Aided Molecular Design
Journal of Computer-Aided Molecular Design 生物-计算机:跨学科应用
CiteScore
8.00
自引率
8.60%
发文量
56
审稿时长
3 months
期刊介绍: The Journal of Computer-Aided Molecular Design provides a form for disseminating information on both the theory and the application of computer-based methods in the analysis and design of molecules. The scope of the journal encompasses papers which report new and original research and applications in the following areas: - theoretical chemistry; - computational chemistry; - computer and molecular graphics; - molecular modeling; - protein engineering; - drug design; - expert systems; - general structure-property relationships; - molecular dynamics; - chemical database development and usage.
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De novo drug design through gradient-based regularized search in information-theoretically controlled latent space. Computational design and experimental confirmation of a disulfide-stapled YAP helixα1-trap derived from TEAD4 helical hairpin to selectively capture YAP α1-helix with potent antitumor activity. Holistic in silico developability assessment of novel classes of small proteins using publicly available sequence-based predictors. FitScore: a fast machine learning-based score for 3D virtual screening enrichment. Development of human lactate dehydrogenase a inhibitors: high-throughput screening, molecular dynamics simulation and enzyme activity assay.
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