The hydrogen atom

Xem 1-5 trên 5 kết quả The hydrogen atom

Generation of the 1H in H2O neutron thermal scattering law covariance matrix of the CAB model

This work presents an analytic methodology to produce such a covariance matrix-associated to the water model developed at the Atomic Center of Bariloche (Centro Atomico Bariloche, CAB, Argentina).

13p christabelhuynh 29-05-2020 4 1 Download

Báo cáo Y học: Environmentally coupled hydrogen tunneling Linking catalysis to dynamics

Many biological C-H activation reactions exhibit nonclassical kinetic isotope eﬀects (KIEs). These nonclassical KIEs are too large (kH/kD 7) and/or exhibit unusual temperature dependence such that the Arrhenius prefactor KIEs (AH/AD) fall outside of the semiclassical range near unity. The focus of this minireview is to discuss such KIEs within the context of the environmentally coupled hydrogen tunneling model.

9p system191 01-06-2013 37 4 Download

Báo cáo khoa học: Insufﬁcient hydrogen-bond desolvation and prion-related disease

A structuring and eventual exclusion of water surrounding backbone hydrogen bonds takes place during protein fold-ing as hydrophobic residues cluster around such bonds. Taken as an average over all hydrogen bonds, the extent of desolvation is nearly a constant of motion, as revealed by re-examination of the longest all-atom trajectory with explicit solvent [Y.Duan & P.A.Kollman (1998)Science 282, 740].Furthermore, this extent of desolvation is pre-served across native soluble proteins, except for cellular prion proteins....

4p research12 23-04-2013 33 2 Download
Báo cáo khoa học: Electron-transfer capacity of catechin derivatives and inﬂuence on the cell cycle and apoptosis in HT29 cells

Galloylated and nongalloylated catechin conjugates with cysteine deriva-tives have been synthesized and evaluated for their capacity to scavenge free radicals and to influence crucial functions (cell cycle, apoptosis) in HT29 colon carcinoma cells. We show that the nonphenolic part of the molecule modified the capacity of catechins to donate hydrogen atoms and to transfer electrons to free radicals.

12p inspiron33 26-03-2013 34 4 Download
báo cáo khoa hoc : Ester-linked hen egg white lysozyme shows a compact fold in a molecular dynamics simulation – possible causes and sensitivity of experimentally observable quantities to structural changes maintaining this compact fold

Prediction and understanding of the folding and stability of the 3D struc-ture of proteins is still a challenge. The different atomic interactions, such as non polar contacts and hydrogen bonding, are known but their exact relative weights and roles when contributing to protein folding and stability are not identified.

17p cosis54 08-12-2012 43 2 Download