Search Results - "Schulz, Roland"
-
1
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
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…”
Get full text
Journal Article -
2
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
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…”
Get full text
Journal Article -
3
Modulation of a μ‑1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions
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,…”
Get full text
Journal Article -
4
Structurally Characterized μ‑1,2-Peroxo/Superoxo Dicopper(II) Pair
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…”
Get full text
Journal Article -
5
What Really Makes Secondary School Students “Want” to Study Physics?
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…”
Get full text
Journal Article -
6
Scaling of Multimillion-Atom Biological Molecular Dynamics Simulation on a Petascale Supercomputer
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…”
Get full text
Journal Article -
7
Reforming Science Education: Part I. The Search for a Philosophy of Science Education
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…”
Get full text
Journal Article -
8
Initial Recognition of a Cellodextrin Chain in the Cellulose-Binding Tunnel May Affect Cellobiohydrolase Directional Specificity
Published in Biophysical journal (19-02-2013)“…Cellobiohydrolases processively hydrolyze glycosidic linkages in individual polymer chains of cellulose microfibrils, and typically exhibit specificity for…”
Get full text
Journal Article -
9
Engaging Students in Science: The Potential Role of “Narrative Thinking” and “Romantic Understanding”
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…”
Get full text
Journal Article -
10
Reforming Science Education: Part II. Utilizing Kieran Egan’s Educational Metatheory
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…”
Get full text
Journal Article -
11
The Guinness Molecules for the Carbohydrate Formula
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…”
Get full text
Journal Article -
12
Lyotard, Postmodernism and Science Education: A Rejoinder To Zembylas
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…”
Get full text
Journal Article -
13
Simulation Analysis of the Temperature Dependence of Lignin Structure and Dynamics
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…”
Get full text
Journal Article -
14
Romanticism and Romantic Science: Their Contribution to Science Education
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…”
Get full text
Journal Article -
15
Solvent-Driven Preferential Association of Lignin with Regions of Crystalline Cellulose in Molecular Dynamics Simulation
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…”
Get full text
Journal Article -
16
Ligand Protonation Triggers H2 Release from a Dinickel Dihydride Complex to Give a Doubly “T”‐Shaped Dinickel(I) Metallodiradical
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…”
Get full text
Journal Article -
17
Bacillus subtilis Lipid Extract, A Branched-Chain Fatty Acid Model Membrane
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…”
Get full text
Journal Article -
18
Ligand Protonation Triggers H 2 Release from a Dinickel Dihydride Complex to Give a Doubly "T"-Shaped Dinickel(I) Metallodiradical
Published in Angewandte Chemie International Edition (25-01-2021)“…The dinickel(II) dihydride complex (1 ) of a pyrazolate-based compartmental ligand with β-diketiminato (nacnac) chelate arms (L ), providing two pincer-type {N…”
Get full text
Journal Article -
19
Hydration Control of the Mechanical and Dynamical Properties of Cellulose
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…”
Get full text
Journal Article -
20
Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers
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…”
Get full text
Journal Article