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2021-07-09
12:08
[IMPULSE-2021-00273] Journal Article
; ; ; et al
Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General Acid–Base Catalysis
ACS catalysis 11(9), 5873 - 5884 () [10.1021/acscatal.1c00417]
Acid−base catalysis, which involves one or more proton transfer reactions, is a chemicalmechanism commonly employed by many enzymes. The molecular basis for catalysis is often derived fromstructures determined at the optimal pH for enzyme activity. [...]
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2021-07-05
13:09
DBCoverage [IMPULSE-2021-00272] Journal Article
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Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments
Membranes 11(7), 507 () [10.3390/membranes11070507] special issue: "Modeling and Simulation of Lipid MembranesWe showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but it is not usually possible to retrieve this profile unambiguously from the data alone. MD simulations predict these density profiles, but they require experimental control. Both issues can be addressed simultaneously by cross-validating scattering data and MD results. The strengths and weaknesses of each technique are discussed in detail with the aim of optimizing the opportunities provided by this combination."
We showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but it is not usually possible to retrieve this profile unambiguously from the data alone. [...]
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2021-07-05
13:09
DBCoverage [IMPULSE-2021-00271] Journal Article
; ; ; et al
Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments
Membranes 11(7), 507 () [10.3390/membranes11070507] special issue: "Modeling and Simulation of Lipid MembranesWe showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but it is not usually possible to retrieve this profile unambiguously from the data alone. MD simulations predict these density profiles, but they require experimental control. Both issues can be addressed simultaneously by cross-validating scattering data and MD results. The strengths and weaknesses of each technique are discussed in detail with the aim of optimizing the opportunities provided by this combination."
We showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but it is not usually possible to retrieve this profile unambiguously from the data alone. [...]
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2021-06-30
17:31
[IMPULSE-2021-00270] Journal Article
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An investigation on the suitability of modern nondestructive testing methods for the inspection of specimens manufactured by laser powder bed fusion
Laser powder bed fusion (L-PBF) is increasingly used to fabricate functional parts used in safety-relevant applications. To ensure that the sophisticated part specifications are achieved, 100% quality inspections are performed subsequent to the buildup process. [...]
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2021-06-21
15:08

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2021-05-27
14:58

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2021-05-19
10:29

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2021-05-19
10:09

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2021-05-10
10:32

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2021-05-10
10:18

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