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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
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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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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*
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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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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
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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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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
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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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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
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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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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*
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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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Authors :
Dämgen MA; Department of Biochemistry, University of Oxford, Oxford, United Kingdom.; Biggin PC
Subjects: Computer Simulation* ; Ligands* ; Molecular Dynamics Simulation*
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Source:
Neuroscience letters [Neurosci Lett] 2019 May 01; Vol. 700, pp. 9-16. Date of Electronic Publication: 2018 Mar 05.Publisher: Elsevier Scientific Publishers Ireland Country of Publication: Ireland NLM ID: 7600130 Publication Model: Print-Electronic Cited Medium:
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Authors :
Zheng X; Hubei Key Laboratory of Novel Reactor and Green Chemical Technology, School of Chemical Engineering and Pharmacy, Wuhan Institute of Technology, Wuhan 430205, China.; Wang C
Subjects: Allosteric Regulation* ; Computer Simulation*; Pyridines/Pyridines/Pyridines/*metabolism
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Source:
International journal of molecular sciences [Int J Mol Sci] 2021 Sep 06; Vol. 22 (17). Date of Electronic Publication: 2021 Sep 06.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067
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Authors :
Lv X; Department of Neurosurgery, Sun Yat-Sen University Cancer Center, Guangzhou, 510060, China.; State Key Laboratory of Oncology in South China, Sun Yat-Sen University Cancer Center, Guangzhou, People's Republic of China.
Subjects: Computer Simulation*; Antineoplastic Agents/Antineoplastic Agents/Antineoplastic Agents/*administration & dosage ; Biological Products/Biological Products/Biological Products/*administration & dosage
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Source:
Medical oncology (Northwood, London, England) [Med Oncol] 2021 Jul 14; Vol. 38 (8), pp. 94. Date of Electronic Publication: 2021 Jul 14.Publisher: Springer Country of Publication: United States NLM ID: 9435512 Publication Model: Electronic Cited Medium: Internet ISSN: 1559-131X
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Authors :
van Gunsteren WF; Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093, Zurich, Switzerland.; Daura X
Subjects: Computer Simulation*; Algorithms ; Molecular Dynamics Simulation
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Source:
Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2021 Feb 03; Vol. 22 (3), pp. 264-282. Date of Electronic Publication: 2020 Dec 30.Publisher: Wiley-VCH Verlag Country of Publication: Germany NLM ID: 100954211 Publication Model: Print-Electronic Cited Medium: Internet ISSN:
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Authors :
Liu K; Medicinal Chemistry Research Laboratories, Pharmaceutical Research Division, Takeda Pharmaceutical Company Limited, 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa, 251-8555, Japan.; Drug Discovery Chemistry Laboratories, Neuroscience Drug Discovery Unit, Takeda Pharmaceutical Company Limited, 26-1, Muraoka-Higashi 2-chome, Fujisawa, Kanagawa, 251-8555, Japan.
Subjects: Computer Simulation* ; Molecular Dynamics Simulation*; Alkanes/Alkanes/Alkanes/*chemistry
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Source:
Journal of computer-aided molecular design [J Comput Aided Mol Des] 2019 Mar; Vol. 33 (3), pp. 345-356. Date of Electronic Publication: 2019 Jan 02.Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Print-Electronic Cited Medium: Internet ISSN:
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Authors :
Pereira GRC; Department of Genetics and Molecular Biology, Federal University of the State of Rio de Janeiro (UNIRIO), Rio de Janeiro, Brazil.; Da Silva ANR
Subjects: Algorithms* ; Computer Simulation* ; Molecular Dynamics Simulation*
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Source:
Journal of cellular biochemistry [J Cell Biochem] 2019 Mar; Vol. 120 (3), pp. 3583-3598. Date of Electronic Publication: 2018 Sep 11.Publisher: Wiley-Liss Country of Publication: United States NLM ID: 8205768 Publication Model: Print-Electronic Cited Medium: Internet ISSN:
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Authors :
Peter EK; Institute of Biotechnology of the Czech Academy of Sciences, BIOCEV, Průmyslová 595, 252 50 Vestec, Czech Republic. .; Cerny J
Subjects: Computer Simulation* ; DNA*/DNA*/DNA*/chemistry ; DNA*/DNA*/DNA*/genetics
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Source:
International journal of molecular sciences [Int J Mol Sci] 2018 Oct 30; Vol. 19 (11). Date of Electronic Publication: 2018 Oct 30.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067
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