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Academic Journal

Interaction mechanism and binding mode of phycocyanin to lysozyme: Molecular docking and molecular dynamics simulation.

  • Authors : Bai Y; School of Food Science and Technology, Dalian Polytechnic University, National Engineering Research Center of Seafood, Liaoning Provincial Aquatic Products Deep Processing Technology Research Center, Dalian 116034, PR China.; Wang Y

Subjects: Molecular Dynamics Simulation* ; Phycocyanin*/Phycocyanin*/Phycocyanin*/chemistry; Molecular Docking Simulation

  • Source: Food chemistry [Food Chem] 2024 Apr 16; Vol. 438, pp. 138001. Date of Electronic Publication: 2023 Nov 15.Publisher: Elsevier Applied Science Publishers Country of Publication: England NLM ID: 7702639 Publication Model: Print-Electronic Cited Medium:

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Academic Journal

Comparative molecular dynamics simulations provided insights into the mechanisms of cold-adaption of alginate lyases from the PL7 family.

  • Authors : Bian F; Institute of Crop Germplasm Resources, Shandong Academy of Agricultural Sciences, Jinan, 250100, China. .; Liang XY

Subjects: Molecular Dynamics Simulation* ; Alginates*; Humans

  • Source: Extremophiles : life under extreme conditions [Extremophiles] 2024 Apr 10; Vol. 28 (2), pp. 24. Date of Electronic Publication: 2024 Apr 10.Publisher: Springer Country of Publication: Germany NLM ID: 9706854 Publication Model: Electronic Cited Medium: Internet ISSN: 1433-4909

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Academic Journal

Insertases scramble lipids: Molecular simulations of MTCH2.

  • Authors : Bartoš L; CEITEC - Central European Institute of Technology, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic; National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic.

Subjects: Molecular Dynamics Simulation* ; Lipids*; Cell Membrane/Cell Membrane/Cell Membrane/metabolism

  • Source: Structure (London, England : 1993) [Structure] 2024 Apr 04; Vol. 32 (4), pp. 505-510.e4. Date of Electronic Publication: 2024 Feb 19.Publisher: Cell Press Country of Publication: United States NLM ID: 101087697 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

A combination of virtual screening, molecular dynamics simulation, MM/PBSA, ADMET, and DFT calculations to identify a potential DPP4 inhibitor.

  • Authors : Zare F; Department of Medicinal Chemistry, School of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Iran.; Ataollahi E

Subjects: Molecular Dynamics Simulation* ; Dipeptidyl-Peptidase IV Inhibitors*/Dipeptidyl-Peptidase IV Inhibitors*/Dipeptidyl-Peptidase IV Inhibitors*/pharmacology; Molecular Docking Simulation

  • Source: Scientific reports [Sci Rep] 2024 Apr 02; Vol. 14 (1), pp. 7749. Date of Electronic Publication: 2024 Apr 02.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN:

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Academic Journal

Identifying and characterising promising small molecule inhibitors of kinesin spindle protein using ligand-based virtual screening, molecular docking, molecular dynamics and MM‑GBSA calculations.

  • Authors : Elseginy SA; Chemical Industries Research Division, Green Chemistry Department, National Research Centre, Cairo, 12622, Egypt. .

Subjects: Molecular Dynamics Simulation* ; Kinesins*/Kinesins*/Kinesins*/metabolism; Molecular Docking Simulation

  • Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2024 Apr 01; Vol. 38 (1), pp. 16. Date of Electronic Publication: 2024 Apr 01.Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Electronic Cited Medium: Internet ISSN: 1573-4951

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Academic Journal

Role of UDP-N-acetylmuramic acid in the regulation of MurA activity revealed by molecular dynamics simulations.

  • Authors : de Oliveira MVD; Laboratório de Planejamento e Desenvolvimento de Fármacos, Instituto de Ciências Exatas e Naturais, Universidade Federal do Pará, Belém, Pará, Brazil.; da Costa KS

Subjects: Molecular Dynamics Simulation* ; Alkyl and Aryl Transferases*/Alkyl and Aryl Transferases*/Alkyl and Aryl Transferases*/metabolism ; Muramic Acids*

  • Source: Protein science : a publication of the Protein Society [Protein Sci] 2024 Apr; Vol. 33 (4), pp. e4969.Publisher: Cold Spring Harbor Laboratory Press Country of Publication: United States NLM ID: 9211750 Publication Model: Print Cited Medium: Internet

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Academic Journal

Free-energy landscapes of transmembrane homodimers by bias-exchange adaptively biased molecular dynamics.

  • Authors : Ito S; Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan.; Sugita Y

Subjects: Molecular Dynamics Simulation* ; Membrane Proteins*/Membrane Proteins*/Membrane Proteins*/chemistry; Cell Membrane

  • Source: Biophysical chemistry [Biophys Chem] 2024 Apr; Vol. 307, pp. 107190. Date of Electronic Publication: 2024 Jan 22.Publisher: Elsevier Science B.V Country of Publication: Netherlands NLM ID: 0403171 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

Development of novel chromones as antioxidant COX2 inhibitors: in vitro , QSAR, DFT, molecular docking, and molecular dynamics studies.

  • Authors : Lakkadi A; Department of Chemistry, Bhavan's Vivekananda College of Science, Humanities & Commerce, Sainikpuri, Secunderabad, India.; Vuppala S

Subjects: Molecular Dynamics Simulation* ; Antioxidants*/Antioxidants*/Antioxidants*/pharmacology; Molecular Docking Simulation

  • Source: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Apr; Vol. 42 (6), pp. 2793-2808. Date of Electronic Publication: 2023 May 15.Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

Molecular Dynamics of Hydration Shells of Adsorbates in Entropy-Driven Adsorption (Hydrophobic Bonding) to Activated Carbon Surfaces.

  • Authors : Assaf Z; AbbVie, 1 N. Waukegan Road North Chicago, IL 60064, USA. Electronic address: .; Wurster DE

Subjects: Molecular Dynamics Simulation* ; Charcoal*; Entropy

  • Source: Journal of pharmaceutical sciences [J Pharm Sci] 2024 Apr; Vol. 113 (4), pp. 982-989. Date of Electronic Publication: 2023 Nov 14.Publisher: Elsevier Country of Publication: United States NLM ID: 2985195R Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

Structural and energetic insights into the selective inhibition of PKMYT1 against WEE1.

  • Authors : Qi X; Department of Urology, The Affiliated Hospital of Weifang Medical University, Weifang Medical University, Weifang, Shandong, China.; Li G

Subjects: Molecular Dynamics Simulation*; Molecular Docking Simulation ; Phosphorylation

  • Source: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Apr; Vol. 42 (6), pp. 3010-3018. Date of Electronic Publication: 2023 Jun 22.Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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  • 1-10 of  245,116 results for ""MOLECULAR dynamics""