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Academic Journal

In silico design and computational evaluation of novel 2-arylaminopyrimidine-based compounds as potential multi-targeted protein kinase inhibitors: application for the native and mutant (T315I) Bcr-Abl tyrosine kinase.

  • Authors : Koroleva EV; Institute of Chemistry of New Materials, National Academy of Sciences of Belarus, Minsk, Republic of Belarus.; Kornoushenko YV

Subjects: Computer Simulation* ; Drug Design* ; Fusion Proteins, bcr-abl*/Fusion Proteins, bcr-abl*/Fusion Proteins, bcr-abl*/antagonists & inhibitors

  • Source: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Jun; Vol. 41 (9), pp. 4065-4080. Date of Electronic Publication: 2022 Apr 26.Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

Evaluation of phytoconstituents of Tinospora cordifolia against K417N and N501Y mutant spike glycoprotein and main protease of SARS-CoV-2- an in silico study.

  • Authors : Choudhary P; Applied Science Department, Indian Institute of Information Technology, Allahabad, Uttar Pradesh, India.; Singh T

Subjects: Computer Simulation* ; Coronavirus 3C Proteases*/Coronavirus 3C Proteases*/Coronavirus 3C Proteases*/antagonists & inhibitors ; Mutant Proteins*/Mutant Proteins*/Mutant Proteins*/antagonists & inhibitors

  • Source: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Jun; Vol. 41 (9), pp. 4106-4123. Date of Electronic Publication: 2022 Apr 25.Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

Hopf bifurcation, stability switches and chaos in a prey-predator system with three stage structure and two time delays.

  • Authors : Li SY; School of Mathematics and Statistics, Qiannan Normal University for Nationalities, Guizhou, 558000, P.R. China.; Key Laboratory of Complex Systems and Intelligent Computing,School of Mathematics and Statistics, Qiannan Normal University for Nationalities, Guizhou, 558000, P.R. China.

Subjects: Computer Simulation* ; Models, Theoretical* ; Population Dynamics*

  • Source: Mathematical biosciences and engineering : MBE [Math Biosci Eng] 2019 Jul 30; Vol. 16 (6), pp. 6934-6961.Publisher: American Institute of Mathematical Sciences;; _b Beihang University Country of Publication: United States NLM ID: 101197794 Publication Model: Print

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Academic Journal

Bifurcation structure of nonconstant positive steady states for a diffusive predator-prey model.

  • Authors : Tong DF; School of Mathematical Science, Huaiyin Normal University, Huaian, 223300, P.R. China.; Cai YL

Subjects: Computer Simulation* ; Population Dynamics* ; Predatory Behavior*

  • Source: Mathematical biosciences and engineering : MBE [Math Biosci Eng] 2019 May 06; Vol. 16 (5), pp. 3988-4006.Publisher: American Institute of Mathematical Sciences;; _b Beihang University Country of Publication: United States NLM ID: 101197794 Publication Model: Print

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Academic Journal

Rapid Assessment of Binding Affinity of SARS-COV-2 Spike Protein to the Human Angiotensin-Converting Enzyme 2 Receptor and to Neutralizing Biomolecules Based on Computer Simulations.

  • Authors : Buratto D; Shanghai Institute for Advanced Immunochemical Studies, ShanghaiTech University, Shanghai, China.; Saxena A

Subjects: Angiotensin-Converting Enzyme 2* ; Computer Simulation* ; Molecular Dynamics Simulation*

  • Source: Frontiers in immunology [Front Immunol] 2021 Nov 11; Vol. 12, pp. 730099. Date of Electronic Publication: 2021 Nov 11 (Print Publication: 2021).Publisher: Frontiers Research Foundation] Country of Publication: Switzerland NLM ID: 101560960 Publication Model: eCollection Cited Medium: Internet

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Academic Journal

Reactivities of the Front Pocket N-Terminal Cap Cysteines in Human Kinases.

  • Authors : Liu R; Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, Maryland 21201, United States.; Zhan S

Subjects: Computer Simulation* ; Molecular Dynamics Simulation*; Cysteine/Cysteine/Cysteine/*chemistry

  • Source: Journal of medicinal chemistry [J Med Chem] 2022 Jan 27; Vol. 65 (2), pp. 1525-1535. Date of Electronic Publication: 2021 Oct 14.Publisher: American Chemical Society Country of Publication: United States NLM ID: 9716531 Publication Model: Print-Electronic Cited Medium: Internet

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Academic Journal

In Silico Drug Repurposing Approach: Investigation of Mycobacterium tuberculosis FadD32 Targeted by FDA-Approved Drugs.

  • Authors : Ngidi NTP; School of Laboratory Medicine and Medical Sciences, University of KwaZulu-Natal, Durban 4001, South Africa.; Machaba KE

Subjects: Computer Simulation* ; Molecular Dynamics Simulation*; Anti-Bacterial Agents/Anti-Bacterial Agents/Anti-Bacterial Agents/*pharmacology

  • Source: Molecules (Basel, Switzerland) [Molecules] 2022 Jan 20; Vol. 27 (3). Date of Electronic Publication: 2022 Jan 20.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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Academic Journal

An approximation of one-dimensional nonlinear Kortweg de Vries equation of order nine.

  • Authors : Saleem S; Department of Mathematics, Lahore College for Women University, Lahore, Pakistan.; Hussain MZ

Subjects: Algorithms* ; Computer Simulation* ; Models, Theoretical*

  • Source: PloS one [PLoS One] 2022 Jan 07; Vol. 17 (1), pp. e0262157. Date of Electronic Publication: 2022 Jan 07 (Print Publication: 2022).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

Multifractal and cross-correlation analysis on mitochondrial genome sequences using chaos game representation.

  • Authors : Thummadi NB; Department of Animal Biology, School of Life Sciences, University of Hyderabad, Gachibowli, Hyderabad 500 046, India.; Charutha S

Subjects: Computer Simulation* ; Game Theory* ; Genome, Mitochondrial*

  • Source: Mitochondrion [Mitochondrion] 2021 Sep; Vol. 60, pp. 121-128. Date of Electronic Publication: 2021 Aug 08.Publisher: Elsevier Science Country of Publication: Netherlands NLM ID: 100968751 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

In Silico Mutagenesis-Based Remodelling of SARS-CoV-1 Peptide (ATLQAIAS) to Inhibit SARS-CoV-2: Structural-Dynamics and Free Energy Calculations.

  • Authors : Khan A; Department of Bioinformatics and Biological Statistics, School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai, 200240, People's Republic of China.; Umbreen S

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

  • Source: Interdisciplinary sciences, computational life sciences [Interdiscip Sci] 2021 Sep; Vol. 13 (3), pp. 521-534. Date of Electronic Publication: 2021 Jul 29.Publisher: Springer-Verlag Country of Publication: Germany NLM ID: 101515919 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

Conditional Non-parametric Bootstrap for Non-linear Mixed Effect Models.

  • Authors : Comets E; Universit́e de Paris, INSERM IAME; INSERM, CIC 1414

Subjects: Computer Simulation* ; Models, Biological* ; Nonlinear Dynamics*

  • Source: Pharmaceutical research [Pharm Res] 2021 Jun; Vol. 38 (6), pp. 1057-1066. Date of Electronic Publication: 2021 Jun 01.Publisher: Kluwer Academic/Plenum Publishers Country of Publication: United States NLM ID: 8406521 Publication Model: Print-Electronic Cited Medium:

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Academic Journal

Nonlinear adaptive control of COVID-19 with media campaigns and treatment.

  • Authors : Cao B; Xinhua College, Ningxia University, Yinchuan, 750021, China; School of Mathematics, Southeast University, Nanjing, 211189, China. Electronic address: .

Subjects: Computer Simulation* ; Nonlinear Dynamics* ; COVID-19 Drug Treatment*

  • Source: Biochemical and biophysical research communications [Biochem Biophys Res Commun] 2021 May 28; Vol. 555, pp. 202-209. Date of Electronic Publication: 2021 Jan 09.Publisher: Elsevier Country of Publication: United States NLM ID: 0372516 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

A generalized exponential-type estimator for population mean using auxiliary attributes.

  • Authors : Ahmad S; Department of Statistics, Quaid-i-Azam University, Islamabad, Pakistan.; Arslan M

Subjects: Computer Simulation* ; Population Dynamics*; Algorithms

  • Source: PloS one [PLoS One] 2021 May 13; Vol. 16 (5), pp. e0246947. Date of Electronic Publication: 2021 May 13 (Print Publication: 2021).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

Design, Synthesis, and In Silico Multitarget Pharmacological Simulations of Acid Bioisosteres with a Validated In Vivo Antihyperglycemic Effect.

Subjects: Computer Simulation* ; Drug Design* ; Molecular Dynamics Simulation*

  • Source: Molecules (Basel, Switzerland) [Molecules] 2021 Feb 04; Vol. 26 (4). Date of Electronic Publication: 2021 Feb 04.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 hybrid particle-ensemble Kalman filter for problems with medium nonlinearity.

  • Authors : Grooms I; Department of Applied Mathematics, University of Colorado, Boulder, CO, United States of America.; Robinson G

Subjects: Algorithms* ; Computer Simulation* ; Models, Chemical*

  • Source: PloS one [PLoS One] 2021 Mar 11; Vol. 16 (3), pp. e0248266. Date of Electronic Publication: 2021 Mar 11 (Print Publication: 2021).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

Deriving fine-scale models of human mobility from aggregated origin-destination flow data.

  • Authors : Ciavarella C; MRC Centre for Global Infectious Disease Analysis, School of Public Health, Imperial College London.; Ferguson NM

Subjects: Cell Phone* ; Computer Simulation* ; Information Storage and Retrieval*

  • Source: PLoS computational biology [PLoS Comput Biol] 2021 Feb 11; Vol. 17 (2), pp. e1008588. Date of Electronic Publication: 2021 Feb 11 (Print Publication: 2021).Publisher: Public Library of Science Country of Publication: United States NLM ID: 101238922 Publication Model: eCollection Cited Medium: Internet

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Academic Journal

Particle swarm optimized neural networks based local tracking control scheme of unknown nonlinear interconnected systems.

  • Authors : Zhao B; School of Systems Science, Beijing Normal University, Beijing 100875, China. Electronic address: .; Luo F

Subjects: Algorithms* ; Computer Simulation* ; Neural Networks, Computer*

  • Source: Neural networks : the official journal of the International Neural Network Society [Neural Netw] 2021 Feb; Vol. 134, pp. 54-63. Date of Electronic Publication: 2020 Nov 11.Publisher: Pergamon Press Country of Publication: United States NLM ID: 8805018 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

Multiple Firing Patterns in Coupled Hindmarsh-Rose Neurons with a Nonsmooth Memristor.

  • Authors : Shi X; School of Mathematics and Statistics, Yancheng Teachers University, Yancheng 224002, China.; Wang Z

Subjects: Computer Simulation* ; Models, Neurological* ; Nonlinear Dynamics*

  • Source: Neural plasticity [Neural Plast] 2020 Nov 07; Vol. 2020, pp. 8826369. Date of Electronic Publication: 2020 Nov 07 (Print Publication: 2020).Publisher: Hindawi Pub. Corp Country of Publication: United States NLM ID: 100883417 Publication Model: eCollection Cited Medium: Internet ISSN:

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Academic Journal

In Silico Analysis and Synthesis of Nafamostat Derivatives and Evaluation of Their Anti-SARS-CoV-2 Activity.

  • Authors : Fujimoto KJ; Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Nagoya 464-8601, Japan.; Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8601, Japan.

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

  • Source: Viruses [Viruses] 2022 Feb 14; Vol. 14 (2). Date of Electronic Publication: 2022 Feb 14.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101509722 Publication Model: Electronic Cited Medium: Internet ISSN: 1999-4915

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Academic Journal

Computational characterization of transducer recognition of β2 adrenergic receptor.

  • Authors : Zhao L; State Key Laboratory of Drug Research and Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China.; He X

Subjects: Computer Simulation* ; Signal Transduction*; Receptors, Adrenergic, beta-2/Receptors, Adrenergic, beta-2/Receptors, Adrenergic, beta-2/*metabolism

  • Source: Biochemical and biophysical research communications [Biochem Biophys Res Commun] 2022 Feb 12; Vol. 592, pp. 67-73. Date of Electronic Publication: 2022 Jan 07.Publisher: Elsevier Country of Publication: United States NLM ID: 0372516 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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Academic Journal

Biophysical and In-Silico Studies of Phytochemicals Targeting Chorismate Synthase from Drug-Resistant Moraxella Catarrhalis.

  • Authors : Neetu N; Department of Biotechnology, Indian Institute of Technology Roorkee, Roorkee, 247667, India.; Sharma M

Subjects: Bacterial Proteins*/Bacterial Proteins*/Bacterial Proteins*/antagonists & inhibitors ; Bacterial Proteins*/Bacterial Proteins*/Bacterial Proteins*/chemistry ; Computer Simulation*

  • Source: The protein journal [Protein J] 2020 Oct; Vol. 39 (5), pp. 449-460. Date of Electronic Publication: 2020 Oct 10.Publisher: Springer Country of Publication: Netherlands NLM ID: 101212092 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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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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