Temat: "molecular dynamics simulations" - OpacWWW

Skocz do pozycji: 1.

Tytuł:: Prediction of Thermal Conductivities of Rubbers by MD Simulations-New Insights.
Autorzy:: Vasilev A; Chair of Technical Thermodynamics, Technische Universität Dresden, 01069 Dresden, Germany.
Lorenz T; Chair of Technical Thermodynamics, Technische Universität Dresden, 01069 Dresden, Germany.
Breitkopf C; Chair of Technical Thermodynamics, Technische Universität Dresden, 01069 Dresden, Germany.; Pokaż więcej
Źródło:: Polymers [Polymers (Basel)] 2022 May 17; Vol. 14 (10). Date of Electronic Publication: 2022 May 17.
Typ publikacji:: Journal Article

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Skocz do pozycji: 2.

Tytuł:: Molecular dynamics simulations to explore the binding mode between the amyloid-β protein precursor (APP) and adaptor protein Mint2.
Autorzy:: Wang M; International Research Centre for Nano Handling and Manufacturing of China, Changchun University of Science and Technology, Changchun, 130022, China. .; Ministry of Education Key Laboratory for Cross-Scale Micro and Nano Manufacturing, Changchun University of Science and Technology, Changchun, 130022, China. .
Liu K; Key Laboratory for Molecular Enzymology and Engineering of Ministry of Education, School of Life Sciences, Jilin University, Changchun, 130012, China.; Pokaż więcej
Źródło:: Scientific reports [Sci Rep] 2024 Apr 04; Vol. 14 (1), pp. 7975. Date of Electronic Publication: 2024 Apr 04.
Typ publikacji:: Journal Article
MeSH Terms:: Neurodegenerative Diseases*
Alzheimer Disease*/metabolism
Humans ; Amyloid beta-Protein Precursor/metabolism ; Amyloid beta-Peptides/metabolism ; Molecular Dynamics Simulation ; Adaptor Proteins, Signal Transducing/genetics ; Adaptor Proteins, Signal Transducing/metabolism ; Protein Binding

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Skocz do pozycji: 3.

Tytuł:: An Approach for Engineering Peptides for Competitive Inhibition of the SARS-COV-2 Spike Protein.
Autorzy:: de Abreu AP; Laboratory of Bioinformatics and Systems, Department of Computer Science, Institute of Exact Sciences, Universidade Federal de Minas Gerais, Belo Horizonte 31270-901, Brazil.
Carvalho FC; Laboratory of Bioinformatics and Systems, Department of Computer Science, Institute of Exact Sciences, Universidade Federal de Minas Gerais, Belo Horizonte 31270-901, Brazil.
Mariano D; Laboratory of Bioinformatics and Systems, Department of Computer Science, Institute of Exact Sciences, Universidade Federal de Minas Gerais, Belo Horizonte 31270-901, Brazil.
Bastos LL; Laboratory of Bioinformatics and Systems, Department of Computer Science, Institute of Exact Sciences, Universidade Federal de Minas Gerais, Belo Horizonte 31270-901, Brazil.
Silva JRP; Department of Biochemistry and Immunology, Institute of Biological Sciences, Universidade Federal de Minas Gerais, Belo Horizonte 31270-901, Brazil.
de Oliveira LM; Laboratory of Bioinformatics and Systems, Department of Computer Science, Institute of Exact Sciences, Universidade Federal de Minas Gerais, Belo Horizonte 31270-901, Brazil.
de Melo-Minardi RC; Laboratory of Bioinformatics and Systems, Department of Computer Science, Institute of Exact Sciences, Universidade Federal de Minas Gerais, Belo Horizonte 31270-901, Brazil.
Sabino AP; Laboratory of Clinical and Experimental Hematology, Clinical and Toxicological Analysis Department, Faculty of Pharmacy, Universidade Federal de Minas Gerais, Belo Horizonte 31270-901, Brazil.; Pokaż więcej
Źródło:: Molecules (Basel, Switzerland) [Molecules] 2024 Apr 01; Vol. 29 (7). Date of Electronic Publication: 2024 Apr 01.
Typ publikacji:: Journal Article
MeSH Terms:: Spike Glycoprotein, Coronavirus*
COVID-19*
Humans ; SARS-CoV-2 ; Peptides/pharmacology

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Skocz do pozycji: 4.

Tytuł:: Anticholinesterase activities of novel isoindolin-1,3-dione-based acetohydrazide derivatives: design, synthesis, biological evaluation, molecular dynamic study.
Autorzy:: Nazarian A; Endocrinology and Metabolism Research Center, Endocrinology and Metabolism Clinical Sciences Institute, Tehran University of Medical Sciences, Tehran, Iran.
Abedinifar F; Endocrinology and Metabolism Research Center, Endocrinology and Metabolism Clinical Sciences Institute, Tehran University of Medical Sciences, Tehran, Iran.
Hamedifar H; CinnaGen Medical Biotechnology Research Center, Alborz University of Medical Sciences, Karaj, Iran.; CinnaGen Research and Production Co., Alborz, Iran.
Hashempur MH; Research Center for Traditional Medicine and History of Medicine, Department of Persian Medicine, School of Medicine, Shiraz University of Medical Sciences, Shiraz, Iran.
Mahdavi M; Endocrinology and Metabolism Research Center, Endocrinology and Metabolism Clinical Sciences Institute, Tehran University of Medical Sciences, Tehran, Iran.
Sepehri N; CinnaGen Medical Biotechnology Research Center, Alborz University of Medical Sciences, Karaj, Iran. .; CinnaGen Research and Production Co., Alborz, Iran. .
Iraji A; Research Center for Traditional Medicine and History of Medicine, Department of Persian Medicine, School of Medicine, Shiraz University of Medical Sciences, Shiraz, Iran. .; Stem Cells Technology Research Center, Shiraz University of Medical Sciences, Shiraz, Iran. .; Pokaż więcej
Źródło:: BMC chemistry [BMC Chem] 2024 Apr 01; Vol. 18 (1), pp. 64. Date of Electronic Publication: 2024 Apr 01.
Typ publikacji:: Journal Article

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Skocz do pozycji: 5.

Tytuł:: Deciphering the Molecular Mechanisms of Reactive Metabolite Formation in the Mechanism-Based Inactivation of Cytochrome p450 1B1 by 8-Methoxypsoralen and Assessing the Driving Effect of phe268.
Autorzy:: Kamel EM; Chemistry Department, Faculty of Science, Beni-Suef University, Beni-Suef 62514, Egypt.
Alwaili MA; Department of Biology, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia.
Rudayni HA; Department of Biology, College of Science, Imam Mohammad Ibn Saud Islamic University, Riyadh 11623, Saudi Arabia.
Allam AA; Department of Biology, College of Science, Imam Mohammad Ibn Saud Islamic University, Riyadh 11623, Saudi Arabia.; Department of Zoology, Faculty of Science, Beni-Suef University, Beni-Suef 65211, Egypt.
Lamsabhi AM; Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, Campus de Excelencia UAM-CSIC Cantoblanco, 28049 Madrid, Spain.; Institute for Advanced Research in Chemical Sciences (IAdChem), Universidad Autónoma de Madrid, 28049 Madrid, Spain.; Pokaż więcej
Źródło:: Molecules (Basel, Switzerland) [Molecules] 2024 Mar 22; Vol. 29 (7). Date of Electronic Publication: 2024 Mar 22.
Typ publikacji:: Journal Article
MeSH Terms:: Methoxsalen*/pharmacology
Furocoumarins*/pharmacology
Molecular Docking Simulation ; Secondary Metabolism ; Epoxy Compounds

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Skocz do pozycji: 6.

Tytuł:: Modeling of Magnetic Films: A Scientific Perspective.
Autorzy:: Misiurev D; Department of Physics, Faculty of Electrical Engineering and Communication, Brno University of Technology, Technicka 2848/8, 61600 Brno, Czech Republic.
Holcman V; Department of Physics, Faculty of Electrical Engineering and Communication, Brno University of Technology, Technicka 2848/8, 61600 Brno, Czech Republic.; Pokaż więcej
Źródło:: Materials (Basel, Switzerland) [Materials (Basel)] 2024 Mar 21; Vol. 17 (6). Date of Electronic Publication: 2024 Mar 21.
Typ publikacji:: Journal Article; Review

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Skocz do pozycji: 7.

Tytuł:: Extraction of Mechanical Parameters via Molecular Dynamics Simulation: Application to Polyimides.
Autorzy:: Rosenauer P; Institute of Process and Particle Engineering, Graz University of Technology, Inffeldgasse 13/III, AT-8010 Graz, Austria.
Kratzer C; Institute of Process and Particle Engineering, Graz University of Technology, Inffeldgasse 13/III, AT-8010 Graz, Austria.
Larisegger S; KAI GmbH, Europastraße 8, AT-9524 Villach, Austria.
Radl S; Institute of Process and Particle Engineering, Graz University of Technology, Inffeldgasse 13/III, AT-8010 Graz, Austria.; Pokaż więcej
Źródło:: Polymers [Polymers (Basel)] 2024 Mar 14; Vol. 16 (6). Date of Electronic Publication: 2024 Mar 14.
Typ publikacji:: Journal Article

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Skocz do pozycji: 8.

Tytuł:: Advancing material property prediction: using physics-informed machine learning models for viscosity.
Autorzy:: Chew AK; Schrödinger, Inc., New York, 10036, USA.
Sender M; Schrödinger, Inc., Portland, OR, 97204, USA.
Kaplan Z; Schrödinger, Inc., New York, 10036, USA.
Chandrasekaran A; Schrödinger, Inc., New York, 10036, USA.
Chief Elk J; Schrödinger, Inc., Portland, OR, 97204, USA.
Browning AR; Schrödinger, Inc., Portland, OR, 97204, USA.
Kwak HS; Schrödinger, Inc., Portland, OR, 97204, USA.
Halls MD; Schrödinger, Inc., San Diego, CA, 92121, USA.
Afzal MAF; Schrödinger, Inc., Portland, OR, 97204, USA. .; Pokaż więcej
Źródło:: Journal of cheminformatics [J Cheminform] 2024 Mar 14; Vol. 16 (1), pp. 31. Date of Electronic Publication: 2024 Mar 14.
Typ publikacji:: Journal Article

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Skocz do pozycji: 9.

Tytuł:: Identification of mIDH1 R132C/S280F Inhibitors from Natural Products by Integrated Molecular Docking, Pharmacophore Modeling and Molecular Dynamics Simulations.
Autorzy:: Zhang W; College of Pharmacy, Shaanxi University of Chinese Medicine, Shiji Ave., Xi'an-Xianyang New Ecomic Zone, Xianyang712046, China.
Bai H; College of Pharmacy, Shaanxi University of Chinese Medicine, Shiji Ave., Xi'an-Xianyang New Ecomic Zone, Xianyang712046, China.
Wang Y; College of Pharmacy, Shaanxi University of Chinese Medicine, Shiji Ave., Xi'an-Xianyang New Ecomic Zone, Xianyang712046, China.
Wang X; Dr. Neher's Biophysics Laboratory for Innovative Drug Discovery, State Key Laboratory of Quality Research in Chinese Medicine, Macau Institute for Applied Research in Medicine and Health, Macau University of Science and Technology, Macao 999078, China.
Jin R; College of Pharmacy, Shaanxi University of Chinese Medicine, Shiji Ave., Xi'an-Xianyang New Ecomic Zone, Xianyang712046, China.
Guo H; College of Pharmacy, Shaanxi University of Chinese Medicine, Shiji Ave., Xi'an-Xianyang New Ecomic Zone, Xianyang712046, China.
Lai H; Guangzhou Laboratory, Guangzhou 510005, China.
Tang Y; College of Pharmacy, Shaanxi University of Chinese Medicine, Shiji Ave., Xi'an-Xianyang New Ecomic Zone, Xianyang712046, China.
Wang Y; College of Pharmacy, Shaanxi University of Chinese Medicine, Shiji Ave., Xi'an-Xianyang New Ecomic Zone, Xianyang712046, China.; Pokaż więcej
Źródło:: Pharmaceuticals (Basel, Switzerland) [Pharmaceuticals (Basel)] 2024 Mar 05; Vol. 17 (3). Date of Electronic Publication: 2024 Mar 05.
Typ publikacji:: Journal Article

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Skocz do pozycji: 10.

Tytuł:: Mechanism of Mutation-Induced Effects on the Catalytic Function of TEV Protease: A Molecular Dynamics Study.
Autorzy:: Wang J; School of Biopharmacy, China Pharmaceutical University, Nanjing 211198, China.
Xu Y; School of Biopharmacy, China Pharmaceutical University, Nanjing 211198, China.
Wang X; School of Biopharmacy, China Pharmaceutical University, Nanjing 211198, China.
Li J; School of Biopharmacy, China Pharmaceutical University, Nanjing 211198, China.; Changzhou High-Tech Research Institute, Nanjing University, Changzhou 213164, China.
Hua Z; School of Biopharmacy, China Pharmaceutical University, Nanjing 211198, China.; Changzhou High-Tech Research Institute, Nanjing University, Changzhou 213164, China.; State Key Laboratory of Pharmaceutical Biotechnology, School of Life Science, Nanjing 210023, China.; Pokaż więcej
Źródło:: Molecules (Basel, Switzerland) [Molecules] 2024 Feb 29; Vol. 29 (5). Date of Electronic Publication: 2024 Feb 29.
Typ publikacji:: Journal Article
MeSH Terms:: Molecular Dynamics Simulation*
Endopeptidases*/metabolism
Biotechnology ; Mutation

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Skocz do pozycji: 11.

Tytuł:: Structural and Transport Properties of Hydrophilic and Hydrophobic Modified Ionomers in Proton Exchange Membrane Fuel Cells.
Autorzy:: Zhang Q; SJTU Paris Elite Institute of Technology, Shanghai Jiao Tong University, Shanghai 200240, China.; Institute of Fuel Cells, Shanghai Jiao Tong University, Shanghai 200240, China.
Wang C; Zhejiang TangFeng Energy Technology Co., Ltd., Huzhou 313002, China.
Yu L; Commercial Vehicle Development Institute, FAW Jiefang Automotive Co., Ltd., Changchun 130011, China.
You J; Institute of Fuel Cells, Shanghai Jiao Tong University, Shanghai 200240, China.
Wei G; SJTU Paris Elite Institute of Technology, Shanghai Jiao Tong University, Shanghai 200240, China.
Zhang J; Institute of Fuel Cells, Shanghai Jiao Tong University, Shanghai 200240, China.; MOE Key Laboratory of Power & Machinery Engineering, Shanghai Jiao Tong University, Shanghai 200240, China.; Pokaż więcej
Źródło:: Polymers [Polymers (Basel)] 2024 Feb 29; Vol. 16 (5). Date of Electronic Publication: 2024 Feb 29.
Typ publikacji:: Journal Article

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Skocz do pozycji: 12.

Tytuł:: Molecular Dynamics Investigation of Lipid-Specific Interactions with a Fusion Peptide.
Autorzy:: Heller WT; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA.; Pokaż więcej
Źródło:: Biomolecules [Biomolecules] 2024 Feb 27; Vol. 14 (3). Date of Electronic Publication: 2024 Feb 27.
Typ publikacji:: Journal Article
MeSH Terms:: Lipid Bilayers*/chemistry
HIV-1*/metabolism
Molecular Dynamics Simulation ; HIV Envelope Protein gp41/chemistry ; Peptides/chemistry

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Skocz do pozycji: 13.

Tytuł:: Shaping the Future of Obesity Treatment: In Silico Multi-Modeling of IP6K1 Inhibitors for Obesity and Metabolic Dysfunction.
Autorzy:: Mondal I; Dr. B. C. Roy College of Pharmacy and Allied Health Sciences, Dr. Meghnad Saha Sarani, Bidhannagar, Durgapur 713206, India.
Halder AK; Dr. B. C. Roy College of Pharmacy and Allied Health Sciences, Dr. Meghnad Saha Sarani, Bidhannagar, Durgapur 713206, India.; , Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal.
Pattanayak N; Dr. B. C. Roy College of Pharmacy and Allied Health Sciences, Dr. Meghnad Saha Sarani, Bidhannagar, Durgapur 713206, India.
Mandal SK; Dr. B. C. Roy College of Pharmacy and Allied Health Sciences, Dr. Meghnad Saha Sarani, Bidhannagar, Durgapur 713206, India.
Cordeiro MNDS; , Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal.; Pokaż więcej
Źródło:: Pharmaceuticals (Basel, Switzerland) [Pharmaceuticals (Basel)] 2024 Feb 19; Vol. 17 (2). Date of Electronic Publication: 2024 Feb 19.
Typ publikacji:: Journal Article

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Skocz do pozycji: 14.

Tytuł:: Editorial: In silico gating mechanism studies and modulator discovery for MscL.
Autorzy:: Wang J; Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, PA, United States.
Blount P; Department of Physiology, UT Southwestern Medical Center, Dallas, TX, United States.
Hou T; Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang, China.; State Key Lab of CAD and CG, Zhejiang University, Hangzhou, Zhejiang, China.
Sokabe M; Mechanobiology Laboratory, Nagoya University Graduate School of Medicine, Tsurumai, Nagoya, Japan.; Human Information Systems Laboratory, Kanazawa Institute of Technology, Hakusan, Ishikawa, Japan.; Pokaż więcej
Źródło:: Frontiers in chemistry [Front Chem] 2024 Feb 09; Vol. 12, pp. 1376617. Date of Electronic Publication: 2024 Feb 09 (Print Publication: 2024).
Typ publikacji:: Editorial

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Skocz do pozycji: 15.

Tytuł:: Elucidating intermolecular forces to improve compatibility of kraft lignin in poly(lactic acid).
Autorzy:: Esakkimuthu ES; InnoRenew CoE, Izola, Slovenia.; Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden.
Ponnuchamy V; InnoRenew CoE, Izola, Slovenia.; Andrej Marušič Institute, University of Primorska, Koper, Slovenia.
Sipponen MH; Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden.; Wallenberg Wood Science Center, Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden.
DeVallance D; InnoRenew CoE, Izola, Slovenia.; Faculty of Mathematics, Natural Sciences and Information Technologies, University of Primorska, Koper, Slovenia.; Pokaż więcej
Źródło:: Frontiers in chemistry [Front Chem] 2024 Feb 08; Vol. 12, pp. 1347147. Date of Electronic Publication: 2024 Feb 08 (Print Publication: 2024).
Typ publikacji:: Journal Article

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Skocz do pozycji: 16.

Tytuł:: Unveiling Novel Urease Inhibitors for Helicobacter pylori : A Multi-Methodological Approach from Virtual Screening and ADME to Molecular Dynamics Simulations.
Autorzy:: Valenzuela-Hormazabal P; Departamento de Farmacología, Facultad de Ciencias Biológicas, Universidad de Concepción, Concepción 4030000, Chile.
Sepúlveda RV; Center for Bioinformatics and Integrative Biology, Facultad de Ciencias de la Vida, Universidad Andres Bello, Av. República 330, Santiago 8370146, Chile.
Alegría-Arcos M; Núcleo de Investigación en Data Science, Facultad de Ingeniería y Negocios, Universidad de las Américas, Santiago 7500000, Chile.
Valdés-Muñoz E; Doctorado en Biotecnología Traslacional, Facultad de Ciencias Agrarias y Forestales, Universidad Católica del Maule, Talca 3480094, Chile.
Rojas-Pérez V; Doctorado en Biotecnología Traslacional, Facultad de Ciencias Agrarias y Forestales, Universidad Católica del Maule, Talca 3480094, Chile.
González-Bonet I; Biomedical Research Labs, Facultad de Medicina, Universidad Católica del Maule, Talca 3480094, Chile.
Suardíaz R; Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain.
Galarza C; Departamento de Matemáticas, Facultad de Ciencias Naturales y Matemáticas, Escuela Superior Politécnica del Litoral, Guayaquil 090112, Ecuador.
Morales N; Magíster en Ciencias de la Computación, Universidad Católica del Maule, Talca 3460000, Chile.
Leddermann V; Magíster en Ciencias de la Computación, Universidad Católica del Maule, Talca 3460000, Chile.
Castro RI; Multidisciplinary Agroindustry Research Laboratory, Instituto de Ciencias Aplicadas, Facultad de Arquitectura, Construcción y Medio Ambiente, Universidad Autónoma de Chile, Cinco Pte. N°1670, Talca 3467987, Chile.
Benso B; School of Dentistry, Faculty of Medicine, Pontificia Universidad Católica de Chile, Santiago 7810000, Chile.
Urra G; Laboratorio de Bioinformática y Química Computacional, Departamento de Medicina Traslacional, Facultad de Medicina, Universidad Católica del Maule, Talca 3480094, Chile.
Hernández-Rodríguez EW; Laboratorio de Bioinformática y Química Computacional, Departamento de Medicina Traslacional, Facultad de Medicina, Universidad Católica del Maule, Talca 3480094, Chile.; Unidad de Bioinformática Clínica, Centro Oncológico, Facultad de Medicina, Universidad Católica del Maule, Talca 3480094, Chile.
Bustos D; Laboratorio de Bioinformática y Química Computacional, Departamento de Medicina Traslacional, Facultad de Medicina, Universidad Católica del Maule, Talca 3480094, Chile.; Pokaż więcej
Źródło:: International journal of molecular sciences [Int J Mol Sci] 2024 Feb 06; Vol. 25 (4). Date of Electronic Publication: 2024 Feb 06.
Typ publikacji:: Journal Article
MeSH Terms:: Helicobacter pylori*/metabolism
Urease/metabolism ; Molecular Dynamics Simulation ; Molecular Docking Simulation ; Urea/pharmacology

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Skocz do pozycji: 17.

Tytuł:: Investigating Biomolecules in Deep Eutectic Solvents with Molecular Dynamics Simulations: Current State, Challenges and Future Perspectives.
Autorzy:: Bittner JP; Institute of Thermal Separation Processes, Hamburg University of Technology, Eißendorfer Straße 38, 21073 Hamburg, Germany.
Smirnova I; Institute of Thermal Separation Processes, Hamburg University of Technology, Eißendorfer Straße 38, 21073 Hamburg, Germany.
Jakobtorweihen S; Institute of Thermal Separation Processes, Hamburg University of Technology, Eißendorfer Straße 38, 21073 Hamburg, Germany.; Institute of Chemical Reaction Engineering, Hamburg University of Technology, Eißendorfer Straße 38, 21073 Hamburg, Germany.; Pokaż więcej
Źródło:: Molecules (Basel, Switzerland) [Molecules] 2024 Feb 02; Vol. 29 (3). Date of Electronic Publication: 2024 Feb 02.
Typ publikacji:: Journal Article; Review
MeSH Terms:: Molecular Dynamics Simulation*
Deep Eutectic Solvents*
Solvents/chemistry ; Hydrogen Bonding ; Biotechnology

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Skocz do pozycji: 18.

Tytuł:: [ F]Fluspidine-A PET Tracer for Imaging of σ 1 Receptors in the Central Nervous System.
Autorzy:: Ludwig FA; Institute of Radiopharmaceutical Cancer Research, Department of Neuroradiopharmaceuticals, Helmholtz-Zentrum Dresden-Rossendorf, D-04318 Leipzig, Germany.
Laurini E; Molecular Biology and Nanotechnology Laboratory (), DEA, University of Trieste, 34127 Trieste, Italy.
Schmidt J; Institut für Pharmazeutische und Medizinische Chemie, Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.
Pricl S; Molecular Biology and Nanotechnology Laboratory (), DEA, University of Trieste, 34127 Trieste, Italy.; Department of General Biophysics, Faculty of Biology and Environmental Protection, University of Lodz, 90-136 Lodz, Poland.
Deuther-Conrad W; Institute of Radiopharmaceutical Cancer Research, Department of Neuroradiopharmaceuticals, Helmholtz-Zentrum Dresden-Rossendorf, D-04318 Leipzig, Germany.
Wünsch B; Institut für Pharmazeutische und Medizinische Chemie, Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.; GRK 2515, Chemical Biology of Ion Channels (Chembion), Universität Münster, Corrensstraße 48, D-48149 Münster, Germany.; Pokaż więcej
Źródło:: Pharmaceuticals (Basel, Switzerland) [Pharmaceuticals (Basel)] 2024 Jan 28; Vol. 17 (2). Date of Electronic Publication: 2024 Jan 28.
Typ publikacji:: Journal Article; Review

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Skocz do pozycji: 19.

Tytuł:: In Silico Study of Camptothecin-Based Pro-Drugs Binding to Human Carboxylesterase 2.
Autorzy:: Beierlein F; Department for Chemistry and Pharmacy, Computer Chemistry Center, Friedrich-Alexander University Erlangen Nürnberg (FAU), Nägelsbachstraße 25, 91052 Erlangen, Germany.; Erlangen National High Performance Computing Center (NHR@FAU), Friedrich-Alexander University Erlangen Nürnberg (FAU), Martensstraße 1, 91058 Erlangen, Germany.
Horn AHC; Erlangen National High Performance Computing Center (NHR@FAU), Friedrich-Alexander University Erlangen Nürnberg (FAU), Martensstraße 1, 91058 Erlangen, Germany.; Institute of Biochemistry, Friedrich-Alexander University Erlangen Nürnberg (FAU), Fahrstraße 17, 91054 Erlangen, Germany.
Sticht H; Institute of Biochemistry, Friedrich-Alexander University Erlangen Nürnberg (FAU), Fahrstraße 17, 91054 Erlangen, Germany.
Mokhir A; Department for Chemistry and Pharmacy, Institute for Organic Chemistry, Friedrich-Alexander University Erlangen Nürnberg (FAU), Nikolaus-Fiebiger-Straße 10, 91058 Erlangen, Germany.
Imhof P; Department for Chemistry and Pharmacy, Computer Chemistry Center, Friedrich-Alexander University Erlangen Nürnberg (FAU), Nägelsbachstraße 25, 91052 Erlangen, Germany.; Pokaż więcej
Źródło:: Biomolecules [Biomolecules] 2024 Jan 27; Vol. 14 (2). Date of Electronic Publication: 2024 Jan 27.
Typ publikacji:: Journal Article
MeSH Terms:: Camptothecin*/chemistry
Carboxylesterase*/chemistry
Irinotecan*/chemistry
Prodrugs*/chemistry
Humans ; Molecular Docking Simulation ; Protein Binding

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Skocz do pozycji: 20.

Tytuł:: Effect of Acetylation on the Nanofibril Formation of Chitosan from All-Atom De Novo Self-Assembly Simulations.
Autorzy:: Romany A; Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, MD 21201, USA.
Payne GF; Institute for Bioscience and Biotechnology Research, University of Maryland, College Park, MD 20742, USA.
Shen J; Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, MD 21201, USA.; Pokaż więcej
Źródło:: Molecules (Basel, Switzerland) [Molecules] 2024 Jan 23; Vol. 29 (3). Date of Electronic Publication: 2024 Jan 23.
Typ publikacji:: Journal Article
MeSH Terms:: Chitosan*/chemistry
Acetylation ; Molecular Dynamics Simulation

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