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Wyświetlanie 41-60 z 278954
Tytuł:
Molecular Dynamics and Near- T g Phenomena of Cyclic Thioethers.
Autorzy:
Hellwig H; Center for Integrated Technology and Organic Synthesis (CiTOS), MolSys Research Unit, University of Liège, B6a, Room 3/19, Allée du Six Août 13, 4000 Liege, Belgium.
Nowok A; Department of Experimental Physics, Wrocław University of Science and Technology, Wybrzeże Stanisława Wyspiańskiego 27, 50-370 Wrocław, Poland.
Peksa P; Department of Experimental Physics, Wrocław University of Science and Technology, Wybrzeże Stanisława Wyspiańskiego 27, 50-370 Wrocław, Poland.
Dulski M; Faculty of Science and Technology, Institute of Materials Engineering, University of Silesia in Katowice, 75 Pułku Piechoty 1A, 41-500 Chorzów, Poland.
Musioł R; Institute of Chemistry, University of Silesia in Katowice, Szkolna 9, 40-003 Katowice, Poland.
Pawlus S; August Chełkowski Institute of Physics, University of Silesia in Katowice, 75 Pułku Piechoty 1, 41-500 Chorzów, Poland.
Kuś P; Institute of Chemistry, University of Silesia in Katowice, Szkolna 9, 40-003 Katowice, Poland.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2023 Dec 06; Vol. 24 (24). Date of Electronic Publication: 2023 Dec 06.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Glass*/chemistry
Animals ; Transition Temperature ; Temperature
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Discovery of dual S-RBD/NRP1-targeting peptides: structure-based virtual screening, synthesis, biological evaluation, and molecular dynamics simulation studies.
Autorzy:
Hu C; Institute of Clinical Medicine, The Affiliated Taizhou People's Hospital of Nanjing Medical University, Taizhou, China.
Guo T; Institute of Clinical Medicine, Taizhou People's Hospital Affiliated to Nanjing University of Traditional Chinese Medicine, Taizhou, China.
Zou Y; Department of Pharmaceutical Analysis, China Pharmaceutical University, Nanjing, China.
Gao J; Institute of Clinical Medicine, The Affiliated Taizhou People's Hospital of Nanjing Medical University, Taizhou, China.
Gao Y; Institute of Clinical Medicine, The Affiliated Taizhou People's Hospital of Nanjing Medical University, Taizhou, China.
Niu M; Department of Pharmaceutical Analysis, China Pharmaceutical University, Nanjing, China.
Xia Y; Institute of Clinical Medicine, The Affiliated Taizhou People's Hospital of Nanjing Medical University, Taizhou, China.
Shen X; Institute of Clinical Medicine, The Affiliated Taizhou People's Hospital of Nanjing Medical University, Taizhou, China.
Li J; Institute of Clinical Medicine, The Affiliated Taizhou People's Hospital of Nanjing Medical University, Taizhou, China.
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Źródło:
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2023 Dec; Vol. 38 (1), pp. 2212327.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
COVID-19*
Humans ; SARS-CoV-2 ; Neuropilin-1 ; Peptides/pharmacology ; Protein Binding
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Binding selectivity-dependent molecular mechanism of inhibitors towards CDK2 and CDK6 investigated by multiple short molecular dynamics and free energy landscapes.
Autorzy:
Wang L; School of Science, Shandong Jiaotong University, Jinan, PR China.
Lu D; Department of Physics, Jiangxi Agricultural University, Nanchang, PR China.
Wang Y; School of Science, Shandong Jiaotong University, Jinan, PR China.
Xu X; School of Science, Shandong Jiaotong University, Jinan, PR China.
Zhong P; College of Computer Information and Engineering, Jiangxi Agriculture University, Nanchang, PR China.
Yang Z; Department of Physics, Jiangxi Agricultural University, Nanchang, PR China.
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Źródło:
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2023 Dec; Vol. 38 (1), pp. 84-99.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Entropy ; Protein Binding ; Cyclin-Dependent Kinase 2/metabolism ; Thermodynamics
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
GPCR molecular dynamics forecasting using recurrent neural networks.
Autorzy:
López-Correa JM; Universitat Politècnica de Catalunya, Barcelona, Spain.
König C; Universitat Politècnica de Catalunya, Barcelona, Spain.; IDEAI-UPC - Research Center, Universitat Politècnica de Catalunya, Barcelona, Spain.
Vellido A; Universitat Politècnica de Catalunya, Barcelona, Spain. .; IDEAI-UPC - Research Center, Universitat Politècnica de Catalunya, Barcelona, Spain. .
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Źródło:
Scientific reports [Sci Rep] 2023 Nov 28; Vol. 13 (1), pp. 20995. Date of Electronic Publication: 2023 Nov 28.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Drug Inverse Agonism*
Neural Networks, Computer ; Receptors, G-Protein-Coupled/metabolism ; Protein Structure, Secondary
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Structure-Based High-Throughput Virtual Screening and Molecular Dynamics Simulation for the Discovery of Novel SARS-CoV-2 NSP3 Mac1 Domain Inhibitors.
Autorzy:
Yazdani B; Bioscience Department, Faculty of Science and Technology (FCT), Universitat de Vic-Universitat Central de Catalunya (Uvic-UCC), 08500 Vic, Spain.
Sirous H; Bioinformatics Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan 81746-73461, Iran.
Brogi S; Bioinformatics Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan 81746-73461, Iran.; Department of Pharmacy, University of Pisa, Via Bonanno 6, 56126 Pisa, Italy.
Calderone V; Department of Pharmacy, University of Pisa, Via Bonanno 6, 56126 Pisa, Italy.
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Źródło:
Viruses [Viruses] 2023 Nov 22; Vol. 15 (12). Date of Electronic Publication: 2023 Nov 22.
Typ publikacji:
Journal Article
MeSH Terms:
COVID-19*/prevention & control
Molecular Dynamics Simulation*
Coronavirus Protease Inhibitors*/chemistry
Coronavirus Protease Inhibitors*/pharmacology
Humans ; SARS-CoV-2/chemistry ; COVID-19 Drug Treatment/methods
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
AI-Based Homology Modelling of Fatty Acid Transport Protein 1 Using AlphaFold: Structural Elucidation and Molecular Dynamics Exploration.
Autorzy:
Acharya R; Department of Biochemistry, KS Hegde Medical Academy, Nitte (Deemed to be University), Mangalore 575018, India.
Shetty SS; Central Research Laboratory, KS Hegde Medical Academy, Nitte (Deemed to be University), Mangalore 575018, India.
Pavan G; Central Research Laboratory, KS Hegde Medical Academy, Nitte (Deemed to be University), Mangalore 575018, India.
Monteiro F; Department of Biochemistry, KS Hegde Medical Academy, Nitte (Deemed to be University), Mangalore 575018, India.
Munikumar M; Clinical Division, ICMR-National Institute of Nutrition, Jamai-Osmania (Post), Hyderabad 500007, India.
Naresh S; Department of Biochemistry, KS Hegde Medical Academy, Nitte (Deemed to be University), Mangalore 575018, India.
Kumari NS; Department of Biochemistry, KS Hegde Medical Academy, Nitte (Deemed to be University), Mangalore 575018, India.
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Źródło:
Biomolecules [Biomolecules] 2023 Nov 20; Vol. 13 (11). Date of Electronic Publication: 2023 Nov 20.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Molecular Dynamics Simulation*
Fatty Acid Transport Proteins*/genetics
Fatty Acid Transport Proteins*/metabolism
Humans ; Membrane Proteins/metabolism ; Fatty Acids/metabolism ; Artificial Intelligence
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Computational exploration of novel ROCK2 inhibitors for cardiovascular disease management; insights from high-throughput virtual screening, molecular docking, DFT and MD simulation.
Autorzy:
Ali I; Department of Biosciences, COMSATS University Islamabad, Islamabad Campus, Islamabad, Pakistan.; Department of Biosciences, COMSATS University Islamabad, Sahiwal Campus, Islamabad, Pakistan.
Iqbal MN; Department of Bioinformatics, The Islamia University of Bahawalpur, Bahawalpur, Pakistan.
Ibrahim M; Department of Biosciences, COMSATS University Islamabad, Sahiwal Campus, Islamabad, Pakistan.
Haq IU; Department of Physical Chemistry and Technology of Polymers, Silesian University of Technology, Gliwice, Poland.; Joint Doctoral School, Silesian University of Technology, Gliwice, Poland.; Programa de Pós-Graduação em Inovação Tecnológica, Universidade Federal de Minas Gerais, Belo Horizonte, MG, Brazil.
Alonazi WB; Health Administration Department, College of Business Administration, King Saud University, Riyadh, Saudi Arabia.
Siddiqi AR; Department of Biosciences, COMSATS University Islamabad, Islamabad Campus, Islamabad, Pakistan.
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Źródło:
PloS one [PLoS One] 2023 Nov 16; Vol. 18 (11), pp. e0294511. Date of Electronic Publication: 2023 Nov 16 (Print Publication: 2023).
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Cardiovascular Diseases*/drug therapy
Humans ; Molecular Docking Simulation ; High-Throughput Screening Assays ; Binding Sites ; rho-Associated Kinases
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Dynamic Dimerization of Chemokine Receptors and Potential Inhibitory Role of Their Truncated Isoforms Revealed through Combinatorial Prediction.
Autorzy:
Li M; Laboratory of Molecular Architecture, Media Lab, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.; State Key Laboratory of Microbial Metabolism, Joint International Research Laboratory of Metabolic and Developmental Sciences, School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China.
Qing R; State Key Laboratory of Microbial Metabolism, Joint International Research Laboratory of Metabolic and Developmental Sciences, School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China.
Tao F; State Key Laboratory of Microbial Metabolism, Joint International Research Laboratory of Metabolic and Developmental Sciences, School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China.
Xu P; State Key Laboratory of Microbial Metabolism, Joint International Research Laboratory of Metabolic and Developmental Sciences, School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China.
Zhang S; Laboratory of Molecular Architecture, Media Lab, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2023 Nov 13; Vol. 24 (22). Date of Electronic Publication: 2023 Nov 13.
Typ publikacji:
Journal Article
MeSH Terms:
Signal Transduction*
Molecular Dynamics Simulation*
Humans ; Dimerization ; Protein Isoforms
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Evaluation of Encapsulation Potential of Selected Star-Hyperbranched Polyglycidol Architectures: Predictive Molecular Dynamics Simulations and Experimental Validation.
Autorzy:
Gosecki M; Centre of Molecular and Macromolecular Studies, Polish Academy of Sciences, Sienkiewicza 112, 90-363 Lodz, Poland.
Urbaniak M; Centre of Molecular and Macromolecular Studies, Polish Academy of Sciences, Sienkiewicza 112, 90-363 Lodz, Poland.
Martinho N; IBB-Institute for Bioengineering and Biosciences, and Associate Laboratory i4HB-Institute for Health and Bioeconomy at Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisboa, Portugal.
Gosecka M; Centre of Molecular and Macromolecular Studies, Polish Academy of Sciences, Sienkiewicza 112, 90-363 Lodz, Poland.
Zloh M; UCL School of Pharmacy, University College London, 29/39 Bruunswick Square, London WC1N 1AX, UK.; Faculty of Pharmacy, University Business Academy, Trg Mladenaca 5, 21000 Novi Sad, Serbia.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2023 Oct 28; Vol. 28 (21). Date of Electronic Publication: 2023 Oct 28.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Micelles*
Tinidazole ; Clotrimazole ; Polymers/chemistry ; Hydrophobic and Hydrophilic Interactions ; Drug Carriers/chemistry ; Polyethylene Glycols/chemistry
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Comparison of the Molecular Motility of Tubulin Dimeric Isoforms: Molecular Dynamics Simulations and Diffracted X-ray Tracking Study.
Autorzy:
Yamane T; Graduate School of Medical Life Science, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan.; HPC- and AI-Driven Drug Development Platform Division, Riken Center for Computational Science, RIKEN, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan.
Nakayama T; Department of Medical Physiology, Kyorin University School of Medicine, 6-20-2 Shinkawa, Mitaka 181-8611, Japan.
Ekimoto T; Graduate School of Medical Life Science, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan.
Inoue M; Graduate School of Medical Life Science, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan.
Ikezaki K; Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa 277-8568, Japan.
Sekiguchi H; Japan Synchrotron Radiation Research Institute, SPring-8, 1-1-1 Kouto, Sayo 679-5198, Japan.
Kuramochi M; Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa 277-8568, Japan.
Terao Y; Department of Medical Physiology, Kyorin University School of Medicine, 6-20-2 Shinkawa, Mitaka 181-8611, Japan.
Judai K; Department of Physics, College of Humanities and Sciences, Nihon University, Sakurajosui 3-25-40, Tokyo 156-8550, Japan.
Saito M; Department of Biosciences, College of Humanities and Sciences, Nihon University, Tokyo 156-8550, Japan.
Ikeguchi M; Graduate School of Medical Life Science, Yokohama City University, 1-7-29 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan.; HPC- and AI-Driven Drug Development Platform Division, Riken Center for Computational Science, RIKEN, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan.
Sasaki YC; Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa 277-8568, Japan.; Japan Synchrotron Radiation Research Institute, SPring-8, 1-1-1 Kouto, Sayo 679-5198, Japan.; AIST-UTokyo Advanced Operando-Measurement Technology Open Innovation Laboratory (OPERANDO-OIL), National Institute of Advanced Industrial Science and Technology (AIST), 6-2-3 Kashiwanoha, Chiba 277-0882, Japan.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2023 Oct 21; Vol. 24 (20). Date of Electronic Publication: 2023 Oct 21.
Typ publikacji:
Journal Article
MeSH Terms:
Tubulin*/genetics
Tubulin*/metabolism
Molecular Dynamics Simulation*
X-Rays ; Protein Isoforms/genetics ; Neurons/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Molecular Dynamics Mappings of the CCT/TRiC Complex-Mediated Protein Folding Cycle Using Diffracted X-ray Tracking.
Autorzy:
Araki K; AIST-UTokyo Advanced Operando-Measurement Technology Open Innovation Laboratory (OPERANDO-OIL), National Institute of Advanced Industrial Science and Technology (AIST), 6-2-3 Kashiwanoha, Chiba 277-0882, Japan.
Watanabe-Nakayama T; WPI Nano Life Science Institute (WPI-NanoLSI), Kanazawa University, Kakuma-machi, Kanazawa 920-1192, Japan.
Sasaki D; Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwanoha, Chiba 277-8561, Japan.
Sasaki YC; Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwanoha, Chiba 277-8561, Japan.
Mio K; AIST-UTokyo Advanced Operando-Measurement Technology Open Innovation Laboratory (OPERANDO-OIL), National Institute of Advanced Industrial Science and Technology (AIST), 6-2-3 Kashiwanoha, Chiba 277-0882, Japan.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2023 Oct 03; Vol. 24 (19). Date of Electronic Publication: 2023 Oct 03.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Protein Folding*
Animals ; X-Rays ; Group II Chaperonins/chemistry ; Group II Chaperonins/metabolism ; Chaperonins/metabolism ; Adenosine Triphosphate/metabolism ; Nucleotides ; Chaperonin Containing TCP-1/chemistry ; Protein Conformation ; Mammals/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Effects of Nitro-Oxidative Stress on Biomolecules: Part 1-Non-Reactive Molecular Dynamics Simulations.
Autorzy:
Ghasemitarei M; Department of Physics, Sharif University of Technology, Tehran 14588-89694, Iran.; Research Group PLASMANT, Department of Chemistry, University of Antwerp, 2610 Antwerp, Belgium.
Ghorbi T; Department of Physics, Sharif University of Technology, Tehran 14588-89694, Iran.
Yusupov M; School of Engineering, New Uzbekistan University, Tashkent 100007, Uzbekistan.; School of Engineering, Central Asian University, Tashkent 111221, Uzbekistan.; Laboratory of Thermal Physics of Multiphase Systems, Arifov Institute of Ion-Plasma and Laser Technologies, Academy of Sciences of Uzbekistan, Tashkent 100125, Uzbekistan.; Research Group PLASMANT, Department of Chemistry, University of Antwerp, 2610 Antwerp, Belgium.
Zhang Y; School of Electrical Engineering, Shandong University, Jinan 250061, China.
Zhao T; School of Electrical Engineering, Shandong University, Jinan 250061, China.
Shali P; Research Unit Plasma Technology, Department of Applied Physics, Faculty of Engineering and Agriculture, Ghent University, 9000 Ghent, Belgium.
Bogaerts A; Research Group PLASMANT, Department of Chemistry, University of Antwerp, 2610 Antwerp, Belgium.
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Źródło:
Biomolecules [Biomolecules] 2023 Sep 11; Vol. 13 (9). Date of Electronic Publication: 2023 Sep 11.
Typ publikacji:
Journal Article; Review
MeSH Terms:
Molecular Dynamics Simulation*
Plasma Gases*/pharmacology
Oxidative Stress ; Reactive Oxygen Species ; Cell Membrane ; Cell Membrane Permeability ; Reactive Nitrogen Species
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Docking and Molecular Dynamics Simulations Clarify Binding Sites for Interactions of Novel Marine Sulfated Glycans with SARS-CoV-2 Spike Glycoprotein.
Autorzy:
Samanta P; Department of BioMolecular Sciences, School of Pharmacy, University of Mississippi, University, MS 38677-1848, USA.
Mishra SK; Department of BioMolecular Sciences, School of Pharmacy, University of Mississippi, University, MS 38677-1848, USA.
Pomin VH; Department of BioMolecular Sciences, School of Pharmacy, University of Mississippi, University, MS 38677-1848, USA.; Research Institute of Pharmaceutical Sciences, School of Pharmacy, University of Mississippi, University, MS 38677-1848, USA.
Doerksen RJ; Department of BioMolecular Sciences, School of Pharmacy, University of Mississippi, University, MS 38677-1848, USA.; Research Institute of Pharmaceutical Sciences, School of Pharmacy, University of Mississippi, University, MS 38677-1848, USA.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2023 Sep 03; Vol. 28 (17). Date of Electronic Publication: 2023 Sep 03.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
COVID-19*
Humans ; Sulfates ; Spike Glycoprotein, Coronavirus ; SARS-CoV-2 ; Binding Sites ; Polysaccharides
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
In Silico Modeling and Structural Analysis of Soluble Epoxide Hydrolase Inhibitors for Enhanced Therapeutic Design.
Autorzy:
Sar S; Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India.
Mitra S; Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India.; Dr. B. C. Roy College of Pharmacy and Allied Health Sciences, Campus Dr. Meghnad Saha Sarani, Durgapur 713206, India.
Panda P; Dr. B. C. Roy College of Pharmacy and Allied Health Sciences, Campus Dr. Meghnad Saha Sarani, Durgapur 713206, India.
Mandal SC; Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India.
Ghosh N; Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India.
Halder AK; Dr. B. C. Roy College of Pharmacy and Allied Health Sciences, Campus Dr. Meghnad Saha Sarani, Durgapur 713206, India.; , Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal.
Cordeiro MNDS; , Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2023 Aug 31; Vol. 28 (17). Date of Electronic Publication: 2023 Aug 31.
Typ publikacji:
Journal Article
MeSH Terms:
Epoxide Hydrolases*
Molecular Dynamics Simulation*
Humans ; Reproducibility of Results ; Electric Power Supplies ; Hydrolases
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Nucleoside Analog Reverse-Transcriptase Inhibitors in Membrane Environment: Molecular Dynamics Simulations.
Autorzy:
Stachowicz-Kuśnierz A; Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Krakow, Poland.
Korchowiec B; Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Krakow, Poland.
Korchowiec J; Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Krakow, Poland.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2023 Aug 27; Vol. 28 (17). Date of Electronic Publication: 2023 Aug 27.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Reverse Transcriptase Inhibitors*
Stavudine ; Phospholipids ; DNA-Directed RNA Polymerases
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Structural Space of the Duffy Antigen/Receptor for Chemokines' Intrinsically Disordered Ectodomain 1 Explored by Temperature Replica-Exchange Molecular Dynamics Simulations.
Autorzy:
Kranjc A; Université Paris Cité and Université des Antilles and Université de la Réunion, BIGR, UMR_S1134, DSIMB Team, Inserm, F-75014 Paris, France.; Institut National de la Transfusion Sanguine (INTS), F-75015 Paris, France.; Institute of Neuroscience and Medicine (INM-9)/Institute for Advanced Simulation (IAS-5), Forschungszentrum Jülich, D-52425 Jülich, Germany.
Narwani TJ; Université Paris Cité and Université des Antilles and Université de la Réunion, BIGR, UMR_S1134, DSIMB Team, Inserm, F-75014 Paris, France.; Institut National de la Transfusion Sanguine (INTS), F-75015 Paris, France.
Abby SS; University Grenoble Alpes, CNRS, UMR 5525, VetAgro Sup, Grenoble INP, TIMC, F-38000 Grenoble, France.
de Brevern AG; Université Paris Cité and Université des Antilles and Université de la Réunion, BIGR, UMR_S1134, DSIMB Team, Inserm, F-75014 Paris, France.; Institut National de la Transfusion Sanguine (INTS), F-75015 Paris, France.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2023 Aug 26; Vol. 24 (17). Date of Electronic Publication: 2023 Aug 26.
Typ publikacji:
Journal Article
MeSH Terms:
Malaria, Vivax*
Molecular Dynamics Simulation*
Humans ; Chemokines ; Receptors, Antigen ; Temperature
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Computer-Aided Designing Peptide Inhibitors of Human Hematopoietic Prostaglandin D2 Synthase Combined Molecular Docking and Molecular Dynamics Simulation.
Autorzy:
Cui J; Wuxi Food Safety Inspection and Test Center, 35-210 South Changjiang Road, Wuxi 214142, China.; Technology Innovation Center of Special Food for State Market Regulation, 35-302 South Changjiang Road, Wuxi 214142, China.
Feng Y; Wuxi Food Safety Inspection and Test Center, 35-210 South Changjiang Road, Wuxi 214142, China.; Technology Innovation Center of Special Food for State Market Regulation, 35-302 South Changjiang Road, Wuxi 214142, China.
Yang T; Wuxi Food Safety Inspection and Test Center, 35-210 South Changjiang Road, Wuxi 214142, China.; Technology Innovation Center of Special Food for State Market Regulation, 35-302 South Changjiang Road, Wuxi 214142, China.
Wang X; Science Center for Future Foods, Jiangnan University, 1800 Lihu Road, Wuxi 214122, China.
Tang H; Key Laboratory of Bioorganic Synthesis of Zhejiang Province, College of Biotechnology and Bioengineering, Zhejiang University of Technology, Hangzhou 310014, China.; The National and Local Joint Engineering Research Center for Biomanufacturing of Chiral Chemicals, Zhejiang University of Technology, Hangzhou 310014, China.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2023 Aug 07; Vol. 28 (15). Date of Electronic Publication: 2023 Aug 07.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Computer-Aided Design*
Humans ; Molecular Docking Simulation ; Peptides/pharmacology ; Computers
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Repurposing Drugs for Inhibition against ALDH2 via a 2D/3D Ligand-Based Similarity Search and Molecular Simulation.
Autorzy:
Jiang W; Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing100083, China.
Chen J; Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing100083, China.
Zhang P; Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing100083, China.
Zheng N; Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing100083, China.
Ma L; Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing100083, China.
Zhang Y; Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing100083, China.
Zhang H; Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing100083, China.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2023 Oct 29; Vol. 28 (21). Date of Electronic Publication: 2023 Oct 29.
Typ publikacji:
Journal Article
MeSH Terms:
Drug Repositioning*
Molecular Dynamics Simulation*
Molecular Docking Simulation ; Ligands ; Zeaxanthins
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Statistical Improvement of rGILCC 1 and rPOXA 1B Laccases Activity Assay Conditions Supported by Molecular Dynamics.
Autorzy:
Mora-Gamboa MPC; Laboratorio de Biotecnología Molecular, Grupo de Biotecnología Ambiental e Industrial (GBAI), Departamento de Microbiología, Facultad de Ciencias, Pontificia Universidad Javeriana, Bogotá 110231, Colombia.
Ferrucho-Calle MC; Laboratorio de Biotecnología Molecular, Grupo de Biotecnología Ambiental e Industrial (GBAI), Departamento de Microbiología, Facultad de Ciencias, Pontificia Universidad Javeriana, Bogotá 110231, Colombia.
Ardila-Leal LD; Laboratorio de Biotecnología Molecular, Grupo de Biotecnología Ambiental e Industrial (GBAI), Departamento de Microbiología, Facultad de Ciencias, Pontificia Universidad Javeriana, Bogotá 110231, Colombia.; Laboratorio de Biotecnología Vegetal, Grupo de Investigación en Asuntos Ambientales y Desarrollo Sostenible (MINDALA), Departamento de Ciencias Agrarias y del Ambiente, Universidad Francisco de Paula Santander, Ocaña 546552, Colombia.
Rojas-Ojeda LM; Departamento de Química, Universidad Nacional de Colombia, Bogotá 111321, Colombia.
Galindo JF; Departamento de Química, Universidad Nacional de Colombia, Bogotá 111321, Colombia.
Poutou-Piñales RA; Laboratorio de Biotecnología Molecular, Grupo de Biotecnología Ambiental e Industrial (GBAI), Departamento de Microbiología, Facultad de Ciencias, Pontificia Universidad Javeriana, Bogotá 110231, Colombia.
Pedroza-Rodríguez AM; Laboratorio de Microbiología Ambiental y Suelos, Grupo de Biotecnología Ambiental e Industrial (GBAI), Departamento de Microbiología, Facultad de Ciencias, Pontificia Universidad Javeriana, Bogotá 110231, Colombia.
Quevedo-Hidalgo BE; Laboratorio de Biotecnología Aplicada, Grupo de Biotecnología Ambiental e Industrial (GBAI), Departamento de Microbiología, Facultad de Ciencias, Pontificia Universidad Javeriana, Bogotá 110231, Colombia.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2023 Oct 25; Vol. 28 (21). Date of Electronic Publication: 2023 Oct 25.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Laccase*/metabolism
Hydrogen Peroxide ; Citrates ; Oxidation-Reduction
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Unlocking potential inhibitors for Bruton's tyrosine kinase through in-silico drug repurposing strategies.
Autorzy:
Alrouji M; Department of Medical Laboratories, College of Applied Medical Sciences, Shaqra University, 11961, Shaqra, Saudi Arabia.
Benjamin LS; College of Nursing, King Khalid University (KKU), Abha, Kingdom of Saudi Arabia.
Alhumaydhi FA; Department of Medical Laboratories, College of Applied Medical Sciences, Qassim University, 52571, Buraydah, Saudi Arabia.
Al Abdulmonem W; Department of Pathology, College of Medicine, Qassim University, Buraydah, Saudi Arabia.
Baeesa SS; Division of Neurosurgery, College of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia.
Rehan M; King Fahd Medical Research Center, King Abdulaziz University, 21589, Jeddah, Saudi Arabia.
Shahwan M; College of Pharmacy and Health Sciences, Ajman University, Ajman, UAE.; Center for Medical and Bio-Allied Health Sciences Research, Ajman University, Ajman, UAE.
Shamsi A; Center for Medical and Bio-Allied Health Sciences Research, Ajman University, Ajman, UAE. .
Akhtar A; Department of Pharmacognosy, College of Pharmacy, King Khalid University (KKU), Guraiger St., 62529, Abha, Saudi Arabia. .
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Źródło:
Scientific reports [Sci Rep] 2023 Oct 17; Vol. 13 (1), pp. 17684. Date of Electronic Publication: 2023 Oct 17.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Agammaglobulinaemia Tyrosine Kinase*/antagonists & inhibitors
Drug Repositioning*
Molecular Dynamics Simulation*
Protein Kinase Inhibitors*/therapeutic use
Humans ; Drug Discovery ; Molecular Docking Simulation
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Wyświetlanie 41-60 z 278954

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