From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia [PDF]
, 2003 The ammonia dimer (NH3)2 has been investigated using high--level ab initio quantum chemistry methods and density functional theory (DFT). The structure and energetics of important isomers is obtained to unprecedented accuracy without resorting to ...
Boese, A. Daniel +3 more
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Structures of Trypanosoma brucei methionyl-tRNA synthetase with urea-based inhibitors provide guidance for drug design against sleeping sickness. [PDF]
PLoS Neglected Tropical Diseases, 2014 Methionyl-tRNA synthetase of Trypanosoma brucei (TbMetRS) is an important target in the development of new antitrypanosomal drugs. The enzyme is essential, highly flexible and displaying a large degree of changes in protein domains and binding pockets in
Cho Yeow Koh +12 more
doaj +1 more source
On the Thermal Stability of Graphone
, 2011 Molecular dynamics simulation is used to study thermally activated migration of hydrogen atoms in graphone, a magnetic semiconductor formed of a graphene monolayer with one side covered with hydrogen so that hydrogen atoms are adsorbed on each other ...
A. I. Podlivaev +24 more
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Ni-dispersed fullerenes: Hydrogen storage and desorption properties [PDF]
, 2006 Our study shows that the H2 storage media using Ni-dispersed fullerenes could be viable alternatives to reversible hydrogen storage. It is demonstrated that a single Ni coated on the fullerene surface can store up to three H2 molecules.
Goddard, William A., III +3 more
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Anti-malarial activity of a non-piperidine library of next-generation quinoline methanols
Malaria Journal, 2010 Background The clinical utility for mefloquine has been eroded due to its association with adverse neurological effects. Better-tolerated alternatives are required.
Melendez Victor +13 more
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Dissociation of hydrogen molecules on the clean and hydrogen-preadsorbed Be(0001) surface
, 2011 Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes for hydrogen molecules on the clean and hydrogen-preadsorbed Be(0001) surfaces.
Allouche +37 more
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An alternate proton acceptor for excited-state proton transfer in green fluorescent protein: Rewiring GFP [PDF]
, 2008 The neutral form of the chromophore in wild-type green fluorescent protein (wtGFP) undergoes excited-state proton transfer (ESPT) upon excitation, resulting in characteristic green (508 nm) fluorescence.
Jaye, Andrew A. +5 more
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Very Strong Hydrogen Bond in Nitrophthalic Cocrystals
MoleculesThis work presents the studies of a very strong hydrogen bond (VSHB) in biologically active phthalic acids. Research on VSHB comes topical due to its participation in many biological processes.
Kinga Jóźwiak +5 more
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H/D Isotope Effects in Hydrogen Bonded Systems
Molecules, 2013 An extremely strong H/D isotope effect observed in hydrogen bonded A-H…B systems is connected with a reach diversity of the potential shape for the proton/deuteron motion.
Aleksander Filarowski +2 more
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First principle study of hydrogen behavior in hexagonal tungsten carbide
, 2010 Understanding the behavior of hydrogen in hexagonal tungsten carbide (WC) is of particular interest for fusion reactor design due to the presence of WC in the divertor of fusion reactors.
Chen, Jun-Ling +5 more
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