Search Results - "Schulz, Roland"

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  1. 1

    GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers by Abraham, Mark James, Murtola, Teemu, Schulz, Roland, Páll, Szilárd, Smith, Jeremy C., Hess, Berk, Lindahl, Erik

    Published in SoftwareX (01-09-2015)
    “…GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules. It provides…”
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  2. 2

    GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit by Pronk, Sander, Páll, Szilárd, Schulz, Roland, Larsson, Per, Bjelkmar, Pär, Apostolov, Rossen, Shirts, Michael R, Smith, Jeremy C, Kasson, Peter M, van der Spoel, David, Hess, Berk, Lindahl, Erik

    Published in Bioinformatics (01-04-2013)
    “…Molecular simulation has historically been a low-throughput technique, but faster computers and increasing amounts of genomic and structural data are changing…”
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  3. 3

    Modulation of a μ‑1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions by Brinkmeier, Alexander, Dalle, Kristian E, D’Amore, Lorenzo, Schulz, Roland A, Dechert, Sebastian, Demeshko, Serhiy, Swart, Marcel, Meyer, Franc

    Published in Journal of the American Chemical Society (27-10-2021)
    “…The properties of metal/dioxygen species, which are key intermediates in oxidation catalysis, can be modulated by interaction with redox-inactive Lewis acids,…”
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  4. 4

    Structurally Characterized μ‑1,2-Peroxo/Superoxo Dicopper(II) Pair by Brinkmeier, Alexander, Schulz, Roland A, Buchhorn, Moritz, Spyra, Can-Jerome, Dechert, Sebastian, Demeshko, Serhiy, Krewald, Vera, Meyer, Franc

    Published in Journal of the American Chemical Society (14-07-2021)
    “…Superoxo complexes of copper are primary adducts in several O2-activating Cu-containing metalloenzymes as well as in other Cu-mediated oxidation and…”
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  5. 5

    What Really Makes Secondary School Students “Want” to Study Physics? by Hadzigeorgiou, Yannis, Schulz, Roland

    Published in Education sciences (01-12-2017)
    “…This paper reports on a mixed-methods study with high school students. The study focused on the reasons they give with regard to “what they find interesting…”
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  6. 6

    Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer by Schulz, Roland, Lindner, Benjamin, Petridis, Loukas, Smith, Jeremy C

    Published in Journal of chemical theory and computation (13-10-2009)
    “…A strategy is described for a fast all-atom molecular dynamics simulation of multimillion-atom biological systems on massively parallel supercomputers. The…”
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  7. 7

    Reforming Science Education: Part I. The Search for a Philosophy of Science Education by Schulz, Roland M.

    Published in Science & education (01-04-2009)
    “…The call for reforms in science education has been ongoing for a century, with new movements and approaches continuously reshaping the identity and values of…”
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  8. 8

    Initial Recognition of a Cellodextrin Chain in the Cellulose-Binding Tunnel May Affect Cellobiohydrolase Directional Specificity by GhattyVenkataKrishna, Pavan K., Alekozai, Emal M., Beckham, Gregg T., Schulz, Roland, Crowley, Michael F., Uberbacher, Edward C., Cheng, Xiaolin

    Published in Biophysical journal (19-02-2013)
    “…Cellobiohydrolases processively hydrolyze glycosidic linkages in individual polymer chains of cellulose microfibrils, and typically exhibit specificity for…”
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  9. 9

    Engaging Students in Science: The Potential Role of “Narrative Thinking” and “Romantic Understanding” by Hadzigeorgiou, Yannis, Schulz, Roland M.

    Published in Frontiers in education (Lausanne) (27-05-2019)
    “…Engaging students in science and helping them develop an understanding of its ideas has been a consistent challenge for both science teachers and science…”
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  10. 10

    Reforming Science Education: Part II. Utilizing Kieran Egan’s Educational Metatheory by Schulz, Roland M.

    Published in Science & education (01-04-2009)
    “…This paper is the second of two parts and continues the conversation which had called for a shift in the conceptual focus of science education towards…”
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  11. 11

    The Guinness Molecules for the Carbohydrate Formula by Altnöder, Jonas, Krüger, Kerstin, Borodin, Dmitriy, Reuter, Lennart, Rohleder, Darius, Hecker, Fabian, Schulz, Roland A., Nguyen, Xuan T., Preiß, Helen, Eckhoff, Marco, Levien, Marcel, Suhm, Martin A.

    Published in Chemical record (01-12-2014)
    “…A systematic review and analysis of the most stable spatial arrangements of n carbon, n oxygen, and 2n hydrogen atoms including vibrational zero‐point energy…”
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  12. 12

    Lyotard, Postmodernism and Science Education: A Rejoinder To Zembylas by Schulz, Roland M.

    Published in Educational philosophy and theory (01-10-2007)
    “…Although postmodernist thought has become prominent in some educational circles, its influence on science education has until recently been rather minor. This…”
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  13. 13

    Simulation Analysis of the Temperature Dependence of Lignin Structure and Dynamics by Petridis, Loukas, Schulz, Roland, Smith, Jeremy C

    Published in Journal of the American Chemical Society (21-12-2011)
    “…Lignins are hydrophobic, branched polymers that regulate water conduction and provide protection against chemical and biological degradation in plant cell…”
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  14. 14

    Romanticism and Romantic Science: Their Contribution to Science Education by Hadzigeorgiou, Yannis, Schulz, Roland

    Published in Science & education (01-10-2014)
    “…The unique contributions of romanticism and romantic science have been generally ignored or undervalued in history and philosophy of science studies and…”
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  15. 15

    Solvent-Driven Preferential Association of Lignin with Regions of Crystalline Cellulose in Molecular Dynamics Simulation by Lindner, Benjamin, Petridis, Loukas, Schulz, Roland, Smith, Jeremy C

    Published in Biomacromolecules (14-10-2013)
    “…The precipitation of lignin onto cellulose after pretreatment of lignocellulosic biomass is an obstacle to economically viable cellulosic ethanol production…”
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  16. 16

    Ligand Protonation Triggers H2 Release from a Dinickel Dihydride Complex to Give a Doubly “T”‐Shaped Dinickel(I) Metallodiradical by Duan, Peng‐Cheng, Schulz, Roland Alexander, Römer, Anton, Van Kuiken, Benjamin E., Dechert, Sebastian, Demeshko, Serhiy, Cutsail, George E., DeBeer, Serena, Mata, Ricardo A., Meyer, Franc

    Published in Angewandte Chemie (International ed.) (25-01-2021)
    “…The dinickel(II) dihydride complex (1K) of a pyrazolate‐based compartmental ligand with β‐diketiminato (nacnac) chelate arms (L−), providing two pincer‐type…”
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  17. 17

    Bacillus subtilis Lipid Extract, A Branched-Chain Fatty Acid Model Membrane by Nickels, Jonathan D, Chatterjee, Sneha, Mostofian, Barmak, Stanley, Christopher B, Ohl, Michael, Zolnierczuk, Piotr, Schulz, Roland, Myles, Dean A. A, Standaert, Robert F, Elkins, James G, Cheng, Xiaolin, Katsaras, John

    Published in The journal of physical chemistry letters (07-09-2017)
    “…Lipid extracts are an excellent choice of model biomembrane; however at present, there are no commercially available lipid extracts or computational models…”
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    Hydration Control of the Mechanical and Dynamical Properties of Cellulose by Petridis, Loukas, O’Neill, Hugh M, Johnsen, Mariah, Fan, Bingxin, Schulz, Roland, Mamontov, Eugene, Maranas, Janna, Langan, Paul, Smith, Jeremy C

    Published in Biomacromolecules (10-11-2014)
    “…The mechanical and dynamical properties of cellulose, the most abundant biomolecule on earth, are essential for its function in plant cell walls and advanced…”
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  20. 20

    Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers by Collignon, Barbara, Schulz, Roland, Smith, Jeremy C., Baudry, Jerome

    Published in Journal of computational chemistry (30-04-2011)
    “…A message passing interface (MPI)‐based implementation (Autodock4.lga.MPI) of the grid‐based docking program Autodock4 has been developed to allow simultaneous…”
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