A candidate LiBH4 for hydrogen storage: Crystal structures and reaction mechanisms of intermediate phases [PDF]
, 2005 First-principles calculation and x-ray diffraction simulation methods have been used to explore crystal structures and reaction mechanisms of the intermediate phases involved in dehydriding of LiBH4. LiBH4 was found to dehydride via two sequential steps:
Goddard, William A., III +4 more
core +1 more source
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
core +2 more sources
Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals [PDF]
, 2015 In traditional molecular mechanics force fields, intramolecular non-bonded interactions are modelled as intermolecular interactions, and the form of the torsion potential is based on the conformational profiles of small organic molecules.
Galek, P, Price, SL, Uzoh, OG
core +1 more source
Structural and Mechanistic Bases of Viral Resistance to HIV-1 Capsid Inhibitor Lenacapavir
mBio, 2022 Lenacapavir (LEN) is a long-acting, highly potent HIV-1 capsid (CA) inhibitor. The evolution of viral variants under the genetic pressure of LEN identified Q67H, N74D, and Q67H/N74D CA substitutions as the main resistance associated mutations (RAMs ...
Stephanie M. Bester +8 more
doaj +1 more source
Lancifodilactone G : insights about an unusually stable enol [PDF]
, 2008 From quantum mechanics calculations we confirm that the naturally occurring enol lancifodilactone G is stable over the keto form (by 2.6 kcal/mol in water), the only known stable aliphatic enol (devoid of conjugated or bulky aromatics and lacking a 1,3 ...
Chenoweth, D. M. +2 more
core +1 more source
Interrogating Low Barrier Hydrogen Bonds with Neutrons, X-rays, and Computation [PDF]
Structural DynamicsLow barrier hydrogen bonds (LBHBs) are H-bonds where the barrier to proton transfer from the donor to the acceptor atom is comparable to the quantum mechanical zero-point energy of the interaction, resulting in proton delocalization.
Jiusheng Lin +9 more
doaj +1 more source
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
core +1 more source
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
core +1 more source
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
core +1 more source
Microbial exopolysaccharide production by polyextremophiles in the adaptation to multiple extremes
FEBS Letters, EarlyView.Polyextremophiles are microorganisms that endure multiple extreme conditions by various adaptation strategies that also include the production of exopolysaccharides (EPSs). This review provides an integrated perspective on EPS biosynthesis, function, and regulation in these organisms, emphasizing their critical role in survival and highlighting their ...
Tracey M Gloster, Ebru Toksoy Öner
wiley +1 more source