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Molecular Dynamics Simulations Cyclotide Kalata B1 Interactions with Lipid Bilayers.

• Authors : Forlemu NY; School of Science and Technology, Chemistry Program, Georgia Gwinnett College, 1000 University Center Lane, Lawrenceville, GA 30043, USA.; Njabon EN

Subjects: Lipid Bilayers*/Lipid Bilayers*/Lipid Bilayers*/chemistry ; Lipid Bilayers*/Lipid Bilayers*/Lipid Bilayers*/metabolism ; Cyclotides*/Cyclotides*/Cyclotides*/chemistry

• Source: Molecules (Basel, Switzerland) [Molecules] 2026 Apr 01; Vol. 31 (7). Date of Electronic Publication: 2026 Apr 01.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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Quantifying Additive Manufacturing Vapor Plumes Using Laser-Induced Breakdown Spectroscopy, Synchrotron X-Ray Radiography and Simulations.

• Authors : Getley ACM; Department of Mechanical Engineering, University College London, Torrington Place, London, WC1E 7JE, UK.; Research Complex at Harwell, Rutherford Appleton Laboratory, Didcot, OX11 0FA, UK.

• Source: Advanced science (Weinheim, Baden-Wurttemberg, Germany) [Adv Sci (Weinh)] 2026 Feb; Vol. 13 (12), pp. e13652. Date of Electronic Publication: 2025 Dec 18.Publisher: WILEY-VCH Country of Publication: Germany NLM ID: 101664569 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2198-3844

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Identification of neuronatin as a SERCA2b regulin-like protein and assessment of its aggregation propensity via coarse grained simulations.

• Authors : Ben Mariem O; Dipartimento di Scienze Farmacologiche e Biomolecolari 'Rodolfo Paoletti', Università degli Studi di Milano, Milano, Italy.; Coppi L

Subjects: Sarcoplasmic Reticulum Calcium-Transporting ATPases*/Sarcoplasmic Reticulum Calcium-Transporting ATPases*/Sarcoplasmic Reticulum Calcium-Transporting ATPases*/chemistry ; Sarcoplasmic Reticulum Calcium-Transporting ATPases*/Sarcoplasmic Reticulum Calcium-Transporting ATPases*/Sarcoplasmic Reticulum Calcium-Transporting ATPases*/metabolism ; Membrane Proteins*/Membrane Proteins*/Membrane Proteins*/chemistry

• Source: PloS one [PLoS One] 2026 Apr 09; Vol. 21 (4), pp. e0346335. Date of Electronic Publication: 2026 Apr 09 (Print Publication: 2026).Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet

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Elucidating the binding mechanism of Caralluma tuberculata metabolites with type 2 diabetes targets through molecular docking and dynamics simulations.

• Authors : Ali A; Department of Botany, PMAS Arid Agriculture University Rawalpindi, Pakistan.; Department of Cell Biology, Nanoscience and Nanotechnology Ph.D. Program, Center for Research and Advanced Studies of the National Polytechnic Institute, Mexico City, Mexico.

Subjects: Diabetes Mellitus, Type 2*/Diabetes Mellitus, Type 2*/Diabetes Mellitus, Type 2*/drug therapy ; Diabetes Mellitus, Type 2*/Diabetes Mellitus, Type 2*/Diabetes Mellitus, Type 2*/metabolism ; Apocynaceae*/Apocynaceae*/Apocynaceae*/chemistry

• Source: PloS one [PLoS One] 2026 Apr 03; Vol. 21 (4), pp. e0343905. Date of Electronic Publication: 2026 Apr 03 (Print Publication: 2026).Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet

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Lipid-Facilitated Opening of the ADAM10 Sheddase Revealed by Enhanced Sampling Simulations.

• Authors : Schahl A; SciLifeLab, Department of Applied Physics, KTH Royal Institute of Technology, Solna, Sweden.; Haloi N

Subjects: ADAM10 Protein*/ADAM10 Protein*/ADAM10 Protein*/metabolism ; ADAM10 Protein*/ADAM10 Protein*/ADAM10 Protein*/chemistry ; ADAM10 Protein*/ADAM10 Protein*/ADAM10 Protein*/genetics

• Source: Advanced science (Weinheim, Baden-Wurttemberg, Germany) [Adv Sci (Weinh)] 2026 Apr; Vol. 13 (19), pp. e15713. Date of Electronic Publication: 2026 Feb 24.Publisher: WILEY-VCH Country of Publication: Germany NLM ID: 101664569 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2198-3844

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Orange Seed Powder as a Novel Biosorbent for Congo Red Removal: Adsorption Mechanism, Isotherms, Kinetics, and Molecular Simulations.

• Authors : Souad B; Agri-Food Engineering (GENIAAL) Laboratory, Food Process Engineering, Biodiversity and Agro-Environment Team, Institute of Nutrition, Food and Agri-Food Technology (INATAA), Frères Mentouri Constantine 1 University (UFMC1), Constantine 25017, Algeria.; Kheira B

• Source: Molecules (Basel, Switzerland) [Molecules] 2026 Mar 31; Vol. 31 (7). Date of Electronic Publication: 2026 Mar 31.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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Molecular Mechanism of Disulfide Bond Healing and Network Repair in Epoxy Vitrimers Revealed by Quantum Chemical and Molecular Dynamics Simulations.

• Authors : Uyama T; Department of Materials Science and Technology, Tokyo University of Science, Tokyo 125-8585, Japan.; Kishimoto N

• Source: Polymers [Polymers (Basel)] 2026 Mar 31; Vol. 18 (7). Date of Electronic Publication: 2026 Mar 31.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101545357 Publication Model: Electronic Cited Medium: Internet ISSN: 2073-4360

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Mechanisms of Polymer-Antigen Binding and Hydrolysis Inhibition: Molecular Dynamics Simulations and Experimental Measurements.

• Authors : Hu Z; School of Energy and Environmental Engineering, University of Science and Technology Beijing, Beijing 100083, China.; Shunde Graduate School, University of Science and Technology Beijing, Foshan 528399, China.

• Source: Polymers [Polymers (Basel)] 2026 Mar 24; Vol. 18 (7). Date of Electronic Publication: 2026 Mar 24.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101545357 Publication Model: Electronic Cited Medium: Internet ISSN: 2073-4360

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Computational Insights into Flavonoids for ADAMTS-5 Exosite Inhibition in Knee Osteoarthritis: Docking, MD Simulations, and Machine Learning-Guided Structure Prediction.

• Authors : Bhatia M; Department of Digital Engineering and Artificial Intelligence, College of Science, Long Island University, Brooklyn, NY 11201, USA.; Duraisamy N

Subjects: Osteoarthritis, Knee*/Osteoarthritis, Knee*/Osteoarthritis, Knee*/drug therapy ; Flavonoids*/Flavonoids*/Flavonoids*/chemistry ; Flavonoids*/Flavonoids*/Flavonoids*/pharmacology

• Source: Molecules (Basel, Switzerland) [Molecules] 2026 Mar 18; Vol. 31 (6). Date of Electronic Publication: 2026 Mar 18.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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Do we need medical imaging-informed musculoskeletal models for simulations in healthy adults? A new workflow based on magnetic resonance imaging highlights the importance of personalized geometry.

• Authors : Stansfield E; University of Vienna, Faculty of Life Sciences, Department of Evolutionary Biology, Vienna, Austria.; Koller W

Subjects: Magnetic Resonance Imaging*/Magnetic Resonance Imaging*/Magnetic Resonance Imaging*/methods ; Musculoskeletal System*/Musculoskeletal System*/Musculoskeletal System*/diagnostic imaging ; Musculoskeletal System*/Musculoskeletal System*/Musculoskeletal System*/anatomy & histology

• Source: PLoS computational biology [PLoS Comput Biol] 2026 Mar 16; Vol. 22 (3), pp. e1014073. Date of Electronic Publication: 2026 Mar 16 (Print Publication: 2026).Publisher: Public Library of Science Country of Publication: United States NLM ID: 101238922 Publication Model: eCollection Cited Medium: Internet

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