-
1Academic Journal
المؤلفون: Gorle, Anil K, Malde, Alpeshkumar K, Chang, Chih-Wei, Rajaratnam, Premraj, von Itzstein, Mark, Berners-Price, Susan J, Farrell, Nicholas P
مصطلحات موضوعية: Inorganic chemistry, Macromolecular and materials chemistry, Science & Technology, Physical Sciences, Chemistry, Inorganic & Nuclear, GROMOS FORCE-FIELD
Relation: Inorganic Chemistry; Gorle, AK; Malde, AK; Chang, C-W; Rajaratnam, P; von Itzstein, M; Berners-Price, SJ; Farrell, NP, Probing Disaccharide Binding to Triplatin as Models for Tumor Cell Heparan Sulfate (GAG) Interactions, Inorganic Chemistry, 2023, 62 (33), pp. 13212-13220; http://hdl.handle.net/10072/425395
-
2Academic Journal
المؤلفون: Andresa Messias, Denys E. S. Santos, Frederico J. S. Pontes, Filipe S. Lima, Thereza A. Soares
المصدر: Molecules; Volume 25; Issue 21; Pages: 5120
مصطلحات موضوعية: barostat effect, GROMACS, GROMOS force field, bacterial outer membranes, lipopolysaccharide (LPS), lipid-A
جغرافية الموضوع: agris
وصف الملف: application/pdf
Relation: Computational and Theoretical Chemistry; https://dx.doi.org/10.3390/molecules25215120
-
3Academic Journal
المؤلفون: Ivan D. Welsh, Jane R. Allison
المصدر: Frontiers in Chemistry, Vol 7 (2019)
مصطلحات موضوعية: automated parametrization, fragment matching, biomolecules, molecular dynamics, graph theory, GROMOS force field, Chemistry, QD1-999
وصف الملف: electronic resource
-
4Academic Journal
المؤلفون: Angelerou, Maria G. F., Frederix, Pim W. J. M., Wallace, Matthew, Yang, Bin, Rodger, Alison, Adams, Dave J., Marlow, Maria, Zelzer, Mischa
المصدر: Angelerou , M G F , Frederix , P W J M , Wallace , M , Yang , B , Rodger , A , Adams , D J , Marlow , M & Zelzer , M 2018 , ' Supramolecular Nucleoside-Based Gel : Molecular Dynamics Simulation and Characterization of Its Nanoarchitecture and Self-Assembly Mechanism ' , Langmuir , vol. 34 , no. 23 , pp. 6912-6921 . https://doi.org/10.1021/acs.langmuir.8b00646
مصطلحات موضوعية: GROMOS FORCE-FIELD, NMR-SPECTROSCOPY, TECHNOLOGICAL APPLICATIONS, PHYSICAL-PROPERTIES, HYDROGELS, STD-NMR, GELATION, ANALOGS, AMPHIPHILES, GELATORS, NUCLEOSIDES
وصف الملف: application/pdf
-
5Academic Journal
المؤلفون: Danne, Reinis, Poojari, Chetan, Martinez-Seara, Hector, Rissanen, Sami, Lolicato, Fabio, Rog, Tomasz, Vattulainen, Ilpo
المساهمون: Department of Physics
مصطلحات موضوعية: MOLECULAR-DYNAMICS SIMULATIONS, GROMOS FORCE-FIELD, CELLULOSE NANOFIBRILS, N-GLYCOSYLATION, PROTEIN, RECEPTOR, CHARMM, CONFORMATION, CHOLESTEROL, MEMBRANES, Biochemistry, cell and molecular biology, Nano-technology
وصف الملف: application/pdf
Relation: We wish to thank CSC IT Centre for Science (Espoo, Finland) for computing resources. The Academy of Finland (Center of Excellence in Biomembrane Research), the Sigrid Juselius Foundation, and the European Research Council (Advanced Grant project CROWDED-PRO-LIPIDS) are acknowledged for financial support.; Danne , R , Poojari , C , Martinez-Seara , H , Rissanen , S , Lolicato , F , Rog , T & Vattulainen , I 2017 , ' doGlycans-Tools for Preparing Carbohydrate Structures for Atomistic Simulations of Glycoproteins, Glycolipids, and Carbohydrate Polymers for GROMACS ' , Journal of Chemical Information and Modeling , vol. 57 , no. 10 , pp. 2401-2406 . https://doi.org/10.1021/acs.jcim.7b00237; ORCID: /0000-0001-7408-3214/work/39204929; http://hdl.handle.net/10138/228450; 637d2d9b-2ebb-4af5-89cf-018097077603; 85031999962; 000413796500002
الاتاحة: http://hdl.handle.net/10138/228450
-
6Academic Journal
المؤلفون: Frederix, Pim W J M, Idé, Julien, Altay, Yigit, Schaeffer, Gaël, Surin, Mathieu, Beljonne, David, Bondarenko, Anna S, Jansen, Thomas L C, Otto, Sijbren, Marrink, Siewert J
المصدر: Frederix , P W J M , Idé , J , Altay , Y , Schaeffer , G , Surin , M , Beljonne , D , Bondarenko , A S , Jansen , T L C , Otto , S & Marrink , S J 2017 , ' Structural and Spectroscopic Properties of Assemblies of Self-Replicating Peptide Macrocycles ' , Acs Nano , vol. 11 , no. 8 , pp. 7858-7868 . https://doi.org/10.1021/acsnano.7b02211
مصطلحات موضوعية: DRIVEN, IMPLEMENTATION, GROMOS FORCE-FIELD, SUPRAMOLECULAR POLYMERS, MOLECULAR SIMULATION, AMYLOID FIBRIL, WATER MODELS, AMPHIPHILES, DYNAMICS, PROTEINS
وصف الملف: application/pdf
الاتاحة: https://hdl.handle.net/11370/d4733967-8ea2-44d3-9825-b31cb1d9505c
https://research.rug.nl/en/publications/d4733967-8ea2-44d3-9825-b31cb1d9505c
https://doi.org/10.1021/acsnano.7b02211
https://pure.rug.nl/ws/files/49850871/Structural_and_Spectroscopic_Properties_of_Assemblies_of_Self_Replicating_Peptide_Macrocycles.pdf -
7Academic Journal
المؤلفون: Lopez, Cesar A., de Vries, Alex H., Marrink, Siewert J.
المصدر: Lopez , C A , de Vries , A H & Marrink , S J 2013 , ' Computational microscopy of cyclodextrin mediated cholesterol extraction from lipid model membranes ' , Scientific Reports , vol. 3 , 2071 . https://doi.org/10.1038/srep02071
مصطلحات موضوعية: GROMOS FORCE-FIELD, BETA-CYCLODEXTRIN, UNILAMELLAR VESICLES, FLIP-FLOP, MONOLAYERS, RAFTS, SIMULATIONS, HOMEOSTASIS, REMOVAL, STEROLS
وصف الملف: application/pdf
-
8
المؤلفون: Ruzhytska, Svitlana, 1985, Nilsson Jacobi, Martin, 1972, Jensen, C. H., Nerukh, D.
المصدر: Journal of Chemical Physics. 133(16)
مصطلحات موضوعية: protein-folding kinetics, hydration, validation, molecular-dynamics, gromos force-field, models, simulations, 53a6
وصف الملف: electronic
-
9
المصدر: Langmuir. 34(23):6912-6921
مصطلحات موضوعية: GROMOS FORCE-FIELD, STD-NMR, ANALOGS, NUCLEOSIDES, NMR-SPECTROSCOPY, HYDROGELS, GELATORS, technology, industry, and agriculture, TECHNOLOGICAL APPLICATIONS, PHYSICAL-PROPERTIES, macromolecular substances, AMPHIPHILES, GELATION
-
10Academic Journal
المؤلفون: van den Bogaart, Geerl, Hermans, Nicolaas, Krasnikov, Victor, de Vries, Alex H., Poolman, Bert
المصدر: van den Bogaart , G , Hermans , N , Krasnikov , V , de Vries , A H & Poolman , B 2007 , ' On the decrease in lateral mobility of phospholipids by sugars ' , Biophysical Journal , vol. 92 , no. 5 , pp. 1598-1605 . https://doi.org/10.1529/biophysj.106.096461
مصطلحات موضوعية: FLUORESCENCE CORRELATION SPECTROSCOPY, GROMOS FORCE-FIELD, MOLECULAR-DYNAMICS, SACCHAROMYCES-CEREVISIAE, LIPID-BILAYERS, TRANSLATIONAL DIFFUSION, UNILAMELLAR VESICLES, PHASE-TRANSITION, TREHALOSE, MEMBRANES
وصف الملف: application/pdf
الاتاحة: https://hdl.handle.net/11370/e4ca2b4f-6843-4658-b234-cb927aea6c61
https://research.rug.nl/en/publications/e4ca2b4f-6843-4658-b234-cb927aea6c61
https://doi.org/10.1529/biophysj.106.096461
https://pure.rug.nl/ws/files/15661825/2007BiophysJvdBogaart2Supp.PDF
https://pure.rug.nl/ws/files/15661826/2007BiophysJvdBogaart2.pdf -
11Academic Journal
المؤلفون: Soares, T., Daura, X., Oostenbrink, C., Smith, L., van Gunsteren, Wilfred F.
المصدر: Journal of Biomolecular NMR, 30 (4)
مصطلحات موضوعية: Generalized order parameters, GROMOS force field, Hen egg white lysozyme, NOE inter-proton distances, Spin-spin coupling constants
وصف الملف: application/application/pdf
Relation: info:eu-repo/semantics/altIdentifier/wos/000226179500003; http://hdl.handle.net/20.500.11850/34135
-
12
المؤلفون: Siewert J. Marrink, Anna S. Bondarenko, Mathieu Surin, Thomas L. C. Jansen, Gaël Schaeffer, Yigit Altay, Julien Idé, Sijbren Otto, David Beljonne, Pim W. J. M. Frederix
المساهمون: Molecular Dynamics, Synthetic Organic Chemistry, Theory of Condensed Matter
المصدر: ACS Nano
Acs Nano, 11(8), 7858-7868. AMER CHEMICAL SOCمصطلحات موضوعية: DYNAMICS, Circular dichroism, spectroscopy, Absorption spectroscopy, PROTEINS, Supramolecular chemistry, General Physics and Astronomy, Infrared spectroscopy, Molecular Dynamics Simulation, 010402 general chemistry, 01 natural sciences, self-replication, Article, Molecular dynamics, 0103 physical sciences, nanostructures, IMPLEMENTATION, Molecule, General Materials Science, AMPHIPHILES, Protein secondary structure, chemistry.chemical_classification, MOLECULAR SIMULATION, 010304 chemical physics, Circular Dichroism, General Engineering, WATER MODELS, self-assembly, DRIVEN, simulation, molecular dynamics, 0104 chemical sciences, Supramolecular polymers, GROMOS FORCE-FIELD, SUPRAMOLECULAR POLYMERS, Crystallography, chemistry, Chemical physics, peptides, AMYLOID FIBRIL
وصف الملف: application/pdf
-
13
المؤلفون: Angelerou, Maria G.F., Frederix, Pim W.J.M., Wallace, Matthew, Yang, Bin, Rodger, Alison, Adams, Dave J., Marlow, Maria, Zelzer, Mischa
المساهمون: Molecular Dynamics
المصدر: Langmuir, 34(23), 6912-6921. AMER CHEMICAL SOC
مصطلحات موضوعية: GROMOS FORCE-FIELD, STD-NMR, ANALOGS, NUCLEOSIDES, NMR-SPECTROSCOPY, HYDROGELS, GELATORS, technology, industry, and agriculture, TECHNOLOGICAL APPLICATIONS, PHYSICAL-PROPERTIES, macromolecular substances, AMPHIPHILES, GELATION
وصف الملف: application/pdf; PDF
-
14
المؤلفون: Ivan D. Welsh, Jane R. Allison
مصطلحات موضوعية: Biochemistry, Environmental Chemistry, Geochemistry, Organic Chemistry, Inorganic Chemistry, Nuclear Chemistry, Medical Biochemistry: Proteins and Peptides (incl. Medical Proteomics), Medical Biochemistry and Metabolomics not elsewhere classified, Food Chemistry and Molecular Gastronomy (excl. Wine), Analytical Biochemistry, Cell Neurochemistry, Enzymes, Electroanalytical Chemistry, Analytical Chemistry not elsewhere classified, Organic Green Chemistry, Physical Organic Chemistry, Catalysis and Mechanisms of Reactions, Environmental Chemistry (incl. Atmospheric Chemistry), automated parametrization, fragment matching, biomolecules, molecular dynamics, graph theory, GROMOS force field
-
15
المؤلفون: Sami Rissanen, Reinis Danne, Chetan Poojari, Hector Martinez-Seara, Ilpo Vattulainen, Fabio Lolicato, Tomasz Róg
المساهمون: Department of Physics
المصدر: Danne, R, Poojari, C, Martinez-Seara, H, Rissanen, S, Lolicato, F, Róg, T & Vattulainen, I 2017, ' DoGlycans-Tools for Preparing Carbohydrate Structures for Atomistic Simulations of Glycoproteins, Glycolipids, and Carbohydrate Polymers for GROMACS ', Journal of Chemical Information and Modeling, vol. 57, no. 10, pp. 2401-2406 . https://doi.org/10.1021/acs.jcim.7b00237
Journal of Chemical Information and Modelingمصطلحات موضوعية: 0301 basic medicine, Glycan, MOLECULAR-DYNAMICS SIMULATIONS, General Chemical Engineering, Carbohydrates, PROTEIN, Carbohydrate Biochemistry, Nanotechnology, Library and Information Sciences, Molecular Dynamics Simulation, MEMBRANES, 01 natural sciences, 03 medical and health sciences, Molecular dynamics, Glycolipid, Polysaccharides, 0103 physical sciences, Application Note, Topology (chemistry), Glycoproteins, chemistry.chemical_classification, 010304 chemical physics, biology, RECEPTOR, Chemistry, Biomolecule, CHOLESTEROL, General Chemistry, Polymer, CELLULOSE NANOFIBRILS, N-GLYCOSYLATION, Computer Science Applications, CONFORMATION, GROMOS FORCE-FIELD, 030104 developmental biology, biology.protein, 1182 Biochemistry, cell and molecular biology, 221 Nano-technology, Glycolipids, Glycoprotein, CHARMM, Software
وصف الملف: application/pdf
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::79abad170d40b78bc0744787e1c89e5e
https://findresearcher.sdu.dk:8443/ws/files/129053719/DoGlycans_Tools_for_Preparing_Carbohydrate_Structures_for_Atomistic_Simulations_of_Glycoproteins_Glycolipids_and_Carbohydrate_Polymers_for_GROMACS.pdf -
16
المصدر: Repositório Científico de Acesso Aberto de Portugal
Repositório Científico de Acesso Aberto de Portugal (RCAAP)
instacron:RCAAPمصطلحات موضوعية: Models, Molecular, DERIVING ATOMIC CHARGES, PH, Static Electricity, ANGSTROM RESOLUTION, BASIS-SET, Heme, Molecular Dynamics Simulation, 010402 general chemistry, 01 natural sciences, DESULFOVIBRIO-VULGARIS HILDENBOROUGH, Molecular dynamics, Computational chemistry, Redox titration, 0103 physical sciences, Static electricity, Materials Chemistry, Desulfovibrio vulgaris, Physical and Theoretical Chemistry, ENERGY TRANSDUCTION, REDOX, 010304 chemical physics, biology, Chemistry, Charge (physics), Electrostatics, biology.organism_classification, 0104 chemical sciences, Surfaces, Coatings and Films, GROMOS FORCE-FIELD, REDUCTION, TETRAHAEM CYTOCHROME C(3), Chemical physics, Parametrization, CHELPG
-
17
المؤلفون: Steve Mwenifumbo, Andrew Hung, Morgan Mager, Molly M. Stevens, Jeffrey J. Kuna, Irene Yarovsky, Francesco Stellacci
المصدر: Journal of the American Chemical Society
مصطلحات موضوعية: Protein Conformation, Surface Properties, Globular protein, Metal Nanoparticles, 02 engineering and technology, Molecular Dynamics Simulation, MEMBRANES, 010402 general chemistry, 01 natural sciences, Biochemistry, Catalysis, Molecular dynamics, SELF-ASSEMBLED MONOLAYERS, Colloid and Surface Chemistry, Adsorption, Protein structure, COARSE-GRAINED MODEL, CYTOCHROME-C INTERACTION, Enzyme Stability, Amphiphile, WATER, chemistry.chemical_classification, Lysine, Biomolecule, SCANNING-TUNNELING-MICROSCOPY, Cytochromes c, Hydrogen Bonding, Self-assembled monolayer, General Chemistry, 021001 nanoscience & nanotechnology, SIMULATIONS, 0104 chemical sciences, GROMOS FORCE-FIELD, Crystallography, chemistry, Thermodynamics, ORIENTATION, 0210 nano-technology, Hydrophobic and Hydrophilic Interactions, PROTECTED METAL NANOPARTICLES, Protein adsorption
-
18
المساهمون: Fleck, Maximilian
مصطلحات موضوعية: Chemistry, Engineering, Physics, Molecular Dynamics Simulation, Protein Stability, GROMOS Force Field
Relation: Kowalski, J. A.; Liu, K.; Kelly, J. W. (2009) The NMR solution structure of the isolated Apo Pin1 WW domain. doi:10.2210/pdb2KCF/pdb
الاتاحة: https://doi.org/10.18419/darus-2132
-
19
المؤلفون: M. van den Bosch, W.F.van Gunsteren, Marcel Swart, Hjc Berendsen, Gerard W. Canters, Alan E. Mark, Chris Oostenbrink, J. G. Snijders
المساهمون: Theoretical Chemistry, Molecular Dynamics
المصدر: ChemBioChem, 6(4), 738-46. Wiley-VCH Verlag
van den Bosch, M, Swart, M, Snijders, J G, Berendsen, H J, Mark, A E, Oostenbrink, C, van Gunsteren, W F & Canters, G W 2005, ' Calculation of the redox potential of the protein azurin and some mutants ', ChemBioChem, vol. 6, no. 4, pp. 738-46 . https://doi.org/10.1002/cbic.200400244
ChemBioChem, 6(4), 738-746. WILEY-V C H VERLAG GMBHمصطلحات موضوعية: Models, Molecular, MOLECULAR-DYNAMICS SIMULATIONS, Protein Conformation, PH, Static Electricity, Mutant, Biochemistry, Redox, Free energy perturbation, thermodynamics, Molecular dynamics, Azurin, Computational chemistry, Electrochemistry, free-energy calculation, Computer Simulation, GROMOS force field, SDG 7 - Affordable and Clean Energy, Molecular Biology, Plastocyanin, Aqueous solution, FREE-ENERGY PERTURBATION, PLASTOCYANIN, Chemistry, Organic Chemistry, Relaxation (NMR), PSEUDOMONAS-AERUGINOSA, SITE, Hydrogen-Ion Concentration, BLUE COPPER PROTEINS, molecular dynamics, Amino Acid Substitution, RESOLUTION, Chemical physics, Pseudomonas aeruginosa, Molecular Medicine, simulations, Oxidation-Reduction, Copper, REDUCTION POTENTIALS
-
20
المساهمون: Molecular Dynamics, Groningen Biomolecular Sciences and Biotechnology
المصدر: Journal of Computational Chemistry, 25(13), 1656-1676. Wiley
مصطلحات موضوعية: Protein Folding, MOLECULAR-DYNAMICS SIMULATIONS, Thermodynamics, Molecular systems, Local Elevation, Force field (chemistry), COMPUTER-SIMULATION, symbols.namesake, Partial charge, Computational chemistry, Cyclohexanes, SIDE-CHAIN ANALOGS, free-energy calculation, Computer Simulation, GROMOS force field, NUCLEIC-ACIDS, Amino Acids, FREE-ENERGY CALCULATIONS, Chemistry, Chemical polarity, Solvation, HUMAN ALPHA-LACTALBUMIN, CONFORMATIONAL DYNAMICS, Water, General Chemistry, Gibbs free energy, Computational Mathematics, Energy Transfer, Models, Chemical, N-ALKANES, symbols, Solvents, Polar, WATER MIXTURES, THERMODYNAMIC PROPERTIES, solvation, Algorithms, hydration, force-field parameterization
Full Text Finder