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ForCE in action: Alchemical Free Energy Calculations of C H 3-C H 3 interfaces to estimate stability and recombination efficiency in bispecific antibody design

• Authors : Kokot, Janik

Subjects: Alchemische freie energie Berechnung; Antikörper; CH3-CH3 SchnittstelleUI:CP:AA

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Molecular docking and molecular dynamics simulations reveal the clinical resistance of the gatekeeper mutation V564F of FGFR2 against Infigratinib

• Authors : Guodong Zheng; Wuxia Liu; Qian Zhang

Subjects: FGFR2; Infigratinib; gatekeeper mutation

• Source: Journal of Experimental Nanoscience, Vol 18, Iss 1 (2023)

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Molecular modeling of 1-butyl-3-methylimidazolium based ionic liquids for potential applications in the desulfurization of diesel fuel

• Authors : Miranda R. Caudle; Jason E. Thompson; Andrew S. Paluch

Subjects: Ionic liquids; Desulfurization; Molecular simulation

• Source: Journal of Ionic Liquids, Vol 3, Iss 2, Pp 100071- (2023)

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A FRET-Based Assay for the Identification of PCNA Inhibitors.

• Authors : Hardebeck S; University of Münster, Institute of Pharmaceutical and Medicinal Chemistry, Pharmacampus, 48149 Münster, Germany.; Schreiber S

Subjects: Fluorescence Resonance Energy Transfer* ; Neurodegenerative Diseases*; Humans

• Source: International journal of molecular sciences [Int J Mol Sci] 2023 Jul 24; Vol. 24 (14). Date of Electronic Publication: 2023 Jul 24.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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LSD1-Based Reversible Inhibitors Virtual Screening and Binding Mechanism Computational Study.

• Authors : Yin Z; School of Pharmaceutical Sciences, Zhengzhou University, Zhengzhou 450001, China.; Liu S

Subjects: Enzyme Inhibitors*/Enzyme Inhibitors*/Enzyme Inhibitors*/pharmacology ; Enzyme Inhibitors*/Enzyme Inhibitors*/Enzyme Inhibitors*/chemistry ; Histones*/Histones*/Histones*/metabolism

• Source: Molecules (Basel, Switzerland) [Molecules] 2023 Jul 10; Vol. 28 (14). Date of Electronic Publication: 2023 Jul 10.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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LSD1-Based Reversible Inhibitors Virtual Screening and Binding Mechanism Computational Study

• Authors : Yang, Zhili Yin; Shaohui Liu; Xiaoyue Yang

Subjects: virtual screening; pharmacophore model; molecular docking

• Source: Molecules; Volume 28; Issue 14; Pages: 5315

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LSD1-Based Reversible Inhibitors Virtual Screening and Binding Mechanism Computational Study

• Authors : Zhili Yin; Shaohui Liu; Xiaoyue Yang

Subjects: virtual screening; pharmacophore model; molecular docking

• Source: Molecules, Vol 28, Iss 14, p 5315 (2023)

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AI-Driven De Novo Design and Molecular Modeling for Discovery of Small-Molecule Compounds as Potential Drug Candidates Targeting SARS-CoV-2 Main Protease.

• Authors : Andrianov AM; Institute of Bioorganic Chemistry, National Academy of Sciences of Belarus, 220141 Minsk, Belarus.; Shuldau MA

Subjects: Artificial Intelligence* ; Small Molecule Libraries*/Small Molecule Libraries*/Small Molecule Libraries*/pharmacology ; Small Molecule Libraries*/Small Molecule Libraries*/Small Molecule Libraries*/therapeutic use

• Source: International journal of molecular sciences [Int J Mol Sci] 2023 Apr 29; Vol. 24 (9). Date of Electronic Publication: 2023 Apr 29.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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AI-Driven De Novo Design and Molecular Modeling for Discovery of Small-Molecule Compounds as Potential Drug Candidates Targeting SARS-CoV-2 Main Protease

• Authors : Alexander M. Andrianov; Mikita A. Shuldau; Konstantin V. Furs

Subjects: Inorganic Chemistry; Organic Chemistry; General Medicine

• Source: International Journal of Molecular Sciences; Volume 24; Issue 9; Pages: 8083

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QSAR via multisite λ-dynamics in the orphaned TSSK1B kinase.

• Authors : Liu X; Department of Chemistry, University of Michigan, Ann Arbor, Michigan, 48109, USA.; Tsang PK

Subjects: Molecular Dynamics Simulation* ; Quantitative Structure-Activity Relationship*; Humans

• Source: Protein science : a publication of the Protein Society [Protein Sci] 2023 Apr; Vol. 32 (4), pp. e4623.Publisher: Cold Spring Harbor Laboratory Press Country of Publication: United States NLM ID: 9211750 Publication Model: Print Cited Medium: Internet

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