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QM/MM simulations for methyl transfer in solution and catalysed by COMT
Sampling of structures from QM/MM molecular dynamics reveals distinct families of reactant-state conformers and yields kinetic isotope effects for reactions in enzyme active sites and in solution, averaged over thermal...
QM/MM simulations for methyl transfer in solution and catalysed by COMT
Sampling of structures from QM/MM molecular dynamics reveals distinct families of reactant-state conformers and yields kinetic isotope effects for reactions in enzyme active sites and in solution, averaged over thermal...
QM/MM kinetic isotope effects for chloromethane hydrolysis in water
Computational simulations for chloromethane hydrolysis have been performed using hybrid quantum-mechanical/molecular-mechanical methods with explicit solvation by large numbers of water molecules. In the first part of the...
Measuring the Dust Masses of Protoplanetary Disks in Lupus with ALMA
Abstract
Accurate disk mass measurements are necessary to constrain disk evolution and the timescale of planet formation, but such measurements are difficult to make and are very...
QM/MM kinetic isotope effects for chloromethane hydrolysis in water
Computational simulations for chloromethane hydrolysis have been performed using hybrid quantum-mechanical/molecular-mechanical methods with explicit solvation by large numbers of water molecules. In the first part of the...
Computational mutagenesis reveals the role of active-site tyrosine in stabilising a boat conformation for the substrate
Molecular dynamics simulations have been performed for non-covalent complexes of phenyl beta-xylobioside with the retaining endo-beta-1,4-xylanase from B. circulans (BCX) and its Tyr69Phe mutant using a hybrid QM/MM methodology....
Computational mutagenesis reveals the role of active-site tyrosine in stabilising a boat conformation for the substrate
Molecular dynamics simulations have been performed for non-covalent complexes of phenyl beta-xylobioside with the retaining endo-beta-1,4-xylanase from B. circulans (BCX) and its Tyr69Phe mutant using a hybrid QM/MM methodology....
Sin, slave status, and the “city,” Zanzibar, 1865-c.1930
MM Greenfield-Liebst
Apr 20, 2017
The Universities’ Mission to Central Africa (UMCA) missionaries equated urbanity with moral contagion, to which those with slave status were especially vulnerable. To the ex-slaves who came into contact with the mission, the...
Intracranial pressure in outer space
Mr Michael M. Tymko is funded by an NSERC CGS doctoral grant. Mr Lindsey M. Boulet is funded by an NSERC CGS master's grant. Dr Joseph Donnelly is funded by a Woolf Fisher Scholarship.
Spatially Resolved Operando Synchrotron-Based X-Ray Diffraction Measurements of Ni-Rich Cathodes for Li-Ion Batteries
Understanding the performance of commercially relevant cathode materials for lithium-ion (Li-ion) batteries is vital to realize the potential of high-capacity materials for automotive applications. Of particular interest...
Andrew Stephen Leach, Alice V Llewellyn, Chao Xu, Chun Tan, Thomas MM Heenan, Alex Dimitrijevic, Karin Kleiner, Clare P Grey, Dan JL Brett, Chiu C Tang, Paul R Shearing, Rhodri Jervis
Jan 28, 2022
Are there species smaller than 1 mm?
The rapid advance in genetic sequencing technologies has provided an unprecedented amount of data on the biodiversity of meiofauna. It was hoped that these data would allow the identification and counting of species...
Are there species smaller than 1 mm?
The rapid advance in genetic sequencing technologies has provided an unprecedented amount of data on the biodiversity of meiofauna. It was hoped that these data would allow the identification and counting of species...
Weapon carrying in and out of school among pure bullies, pure victims and bully-victims
Weapon carrying has detrimental effects for perpetrators and victims alike. It is therefore imperative that research efforts are invested into establishing those contextual factors that are associated with this antisocial...
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