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Academic Journal

Fruit Bromelain-Derived Peptide Potentially Restrains the Attachment of SARS-CoV-2 Variants to hACE2: A Pharmacoinformatics Approach.

  • Authors : Tallei TE; Department of Biology, Faculty of Mathematics and Natural Sciences, Sam Ratulangi University, Manado 95115, Indonesia.; The University Centre of Excellence for Biotechnology and Conservation of Wallacea, Institute for Research and Community Services, Sam Ratulangi University, Manado 95115, Indonesia.

Subjects: Angiotensin-Converting Enzyme 2*/Angiotensin-Converting Enzyme 2*/Angiotensin-Converting Enzyme 2*/chemistry ; Bromelains*/Bromelains*/Bromelains*/chemistry ; Bromelains*/Bromelains*/Bromelains*/pharmacology SARS-CoV-2 variants

  • Source: Molecules (Basel, Switzerland) [Molecules] 2022 Jan 01; Vol. 27 (1). Date of Electronic Publication: 2022 Jan 01.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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Academic Journal

A Boron Delivery Antibody (BDA) with Boronated Specific Residues: New Perspectives in Boron Neutron Capture Therapy from an In Silico Investigation.

  • Authors : Rondina A; Institute for Biomedical Technologies, National Research Council (ITB-CNR), 20054 Segrate (MI), Italy.; Fossa P

Subjects: Boron Neutron Capture Therapy* ; Computer Simulation*; Antibodies, Monoclonal/Antibodies, Monoclonal/Antibodies, Monoclonal/*administration & dosage

  • Source: Cells [Cells] 2021 Nov 18; Vol. 10 (11). Date of Electronic Publication: 2021 Nov 18.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101600052 Publication Model: Electronic Cited Medium: Internet ISSN: 2073-4409

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Academic Journal

Targeting Cytotoxin-Associated Antigen A, a Virulent Factor of Helicobacter pylori -Associated Gastric Cancer: Structure-Based In Silico Screening of Natural Compounds.

  • Authors : He S; School of Chemistry and Chemical Engineering, Guangzhou University, Guangzhou 510006, China.; Institute for Nano Scale Science and Technology, College of Science and Engineering, Flinders University, Bedford Park, SA 5042, Australia.

Subjects: Computer Simulation*; Bacterial Proteins/Bacterial Proteins/Bacterial Proteins/*antagonists & inhibitors ; Biological Products/Biological Products/Biological Products/*pharmacology

  • Source: Molecules (Basel, Switzerland) [Molecules] 2022 Jan 23; Vol. 27 (3). Date of Electronic Publication: 2022 Jan 23.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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Academic Journal

In silico studies: Physicochemical properties, drug score, toxicity predictions and molecular docking of organosulphur compounds against Diabetes mellitus.

  • Authors : Rajalakshmi R; Department of Chemistry, Avinashilingam Institute for Home Science and Higher Education for Women, Coimbatore, India.; Lalitha P

Subjects: Computer Simulation* ; Drug Design*; Diabetes Mellitus/Diabetes Mellitus/Diabetes Mellitus/*drug therapy

  • Source: Journal of molecular recognition : JMR [J Mol Recognit] 2021 Nov; Vol. 34 (11), pp. e2925. Date of Electronic Publication: 2021 Jul 24.Publisher: John Wiley & Sons Country of Publication: England NLM ID: 9004580 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

Spectroscopic, calorimetric and in silico insight into the molecular interactions of Memantine with human transferrin: Implications of Alzheimer's drugs.

  • Authors : Shamsi A; Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, Jamia Nagar, New Delhi 110025, India; Centre of Medical and Bio-Allied Health Sciences Research, Ajman University, United Arab Emirates. Electronic address: .

Subjects: Calorimetry* ; Computer Simulation*; Alzheimer Disease/Alzheimer Disease/Alzheimer Disease/*drug therapy

  • Source: International journal of biological macromolecules [Int J Biol Macromol] 2021 Nov 01; Vol. 190, pp. 660-666. Date of Electronic Publication: 2021 Sep 08.Publisher: Elsevier Country of Publication: Netherlands NLM ID: 7909578 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

Temperature Dependence of the Structure and Dynamics of a Dye-Labeled Lipid in a Planar Phospholipid Bilayer: A Computational Study.

  • Authors : Akhunzada MJ; Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126, Pisa, Italy.; Istituto Nazionale di Fisica Nucleare, Largo Pontecorvo 3, 56100, Pisa, Italy.

Subjects: Computer Simulation* ; Molecular Dynamics Simulation*; Lipid Bilayers/Lipid Bilayers/Lipid Bilayers/*chemistry

  • Source: The Journal of membrane biology [J Membr Biol] 2019 Oct; Vol. 252 (4-5), pp. 227-240. Date of Electronic Publication: 2019 Jul 22.Publisher: Springer Country of Publication: United States NLM ID: 0211301 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

In silico identification of noncompetitive inhibitors targeting an uncharacterized allosteric site of falcipain-2.

  • Authors : Hernández González JE; Departamento de Física, Instituto de Biociências, Letras e Ciências Exatas - Universidade Estadual Paulista Júlio de Mesquita Filho (UNESP), Rua Cristóvão Colombo 2265, Jardim Nazareth, São José do Rio Preto, SP, CEP 15054-000, Brazil. .; Laboratório de Modelagem e Dinâmica Molecular, Instituto de Biofı́sica Carlos Chagas Filho, Universidade Federal do Rio de Janeiro, Ave. Carlos Chagas Filho - Universidade Federal do Rio de Janeiro (UFRJ), Ave. Carlos Chagas Filho, 373, CCS-Bloco D sala 30, Cidade Universitária Ilha de Fundão, Rio de Janeiro, RJ, CEP 21941-902, Brazil. .

Subjects: Computer Simulation*; Antimalarials/Antimalarials/Antimalarials/*pharmacology ; Cysteine Endopeptidases/Cysteine Endopeptidases/Cysteine Endopeptidases/*chemistry

  • Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2021 Oct; Vol. 35 (10), pp. 1067-1079. Date of Electronic Publication: 2021 Oct Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

Structure-based identification of SARS-CoV-2 main protease inhibitors from anti-viral specific chemical libraries: an exhaustive computational screening approach.

  • Authors : Bhowmick S; Department of Chemical Technology, University of Calcutta, 92, A.P.C. Road, Kolkata- 700009, India.; Saha A

Subjects: Computer Simulation*; Antiviral Agents/Antiviral Agents/Antiviral Agents/*chemistry ; Antiviral Agents/Antiviral Agents/Antiviral Agents/*pharmacology

  • Source: Molecular diversity [Mol Divers] 2021 Aug; Vol. 25 (3), pp. 1979-1997. Date of Electronic Publication: 2021 Apr 12.Publisher: ESCOM Science Publishers Country of Publication: Netherlands NLM ID: 9516534 Publication Model: Print-Electronic Cited Medium: Internet

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Academic Journal

In Silico identification of angiotensin-converting enzyme inhibitory peptides from MRJP1.

  • Authors : Tahir RA; Key Laboratory of Molecular Medicine and Biotherapy in the Ministry of Industry and Information Technology, Department of Biology, School of Life Sciences, Beijing Institute of Technology, Beijing, China.; Department of Biosciences, COMSATS University Islamabad Sahiwal Campus, Sahiwal, Pakistan.

Subjects: Computer Simulation* ; Molecular Dynamics Simulation*; Angiotensin-Converting Enzyme Inhibitors/Angiotensin-Converting Enzyme Inhibitors/Angiotensin-Converting Enzyme Inhibitors/*pharmacology

  • Source: PloS one [PLoS One] 2020 Feb 03; Vol. 15 (2), pp. e0228265. Date of Electronic Publication: 2020 Feb 03 (Print Publication: 2020).Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet

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Academic Journal

In silico Analysis, Molecular Docking, Molecular Dynamic, Cloning, Expression and Purification of Chimeric Protein in Colorectal Cancer Treatment.

  • Authors : Dana H; Cancer Research Center, Cancer Institute of Iran, Tehran University of Medical Science, Tehran, Iran.; Department of Biology, Damghan Branch, Islamic Azad University, Damghan, Iran.

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

  • Source: Drug design, development and therapy [Drug Des Devel Ther] 2020 Jan 23; Vol. 14, pp. 309-329. Date of Electronic Publication: 2020 Jan 23 (Print Publication: 2020).Publisher: Dove Press Limited Country of Publication: New Zealand NLM ID: 101475745 Publication Model: eCollection Cited Medium: Internet ISSN:

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  • 10-20 of  4,763 results for ""MOLECULAR dynamics""