Search

Results: 916
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...

Kintsugi – identity change and reconstruction following an episode of psychosis
Aim
Research has shown that experiences of psychosis can have a significant impact on an individual's identity. Moreover, the way those who experience psychosis make sense of these changes appears to affect their recovery...
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...

Kintsugi – identity change and reconstruction following an episode of psychosis
Aim
Research has shown that experiences of psychosis can have a significant impact on an individual's identity. Moreover, the way those who experience psychosis make sense of these changes appears to affect their recovery...
Stabilisation of the [SiH6]2– Anion within a Supramolecular Assembly
The hypercoordinate [SiH6]2– anion is not stable in solution. Here, we report the room temperature, solution stable molecular [SiH6]2– complex, [{KCa(NON)(OEt2)}2][SiH6] (NON =...
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....
Stabilisation of the [SiH6]2– Anion within a Supramolecular Assembly
The hypercoordinate [SiH6]2– anion is not stable in solution. Here, we report the room temperature, solution stable molecular [SiH6]2– complex, [{KCa(NON)(OEt2)}2][SiH6] (NON =...
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
MM Tymko, LM Boulet, J Donnelly
Jul 14, 2017
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...

|<

<

1

2

3

4

5

>

>|