Journal of chemical information and modeling.J Chem Inf Model.2015 Aug 20. [Epub ahead of print]
Hydrogen exchange (HX) studies have provided critical insight into our understanding of protein folding, structure, and dynamics. More recently, hydrogen exchange mass spectrometry (HX-MS) has become a widely applicable tool for HX studies. The interpretation of the wealth of data generated by HX-MS
A Practical Implicit Membrane Potential for NMR Structure Calculations of Membrane Proteins.
Tian Y1, Schwieters CD2, Opella SJ3, Marassi FM4.
Biophysical journal.Biophys J.2015 Aug 4;109(3):574-85. doi: 10.1016/j.bpj.2015.06.047.
The highly anisotropic environment of the lipid bilayer membrane imposes significant constraints on the structures and functions of membrane proteins. However, NMR structure calculations typically use a simple repulsive potential that neglects the effects of solvation and electrostatics, because exp
Hydrogen Bonding between Water and Tetrahydrofuran Relevant to Clathrate Formation.
Shultz MJ1, Vu TH2.
The journal of physical chemistry. B.J Phys Chem B.2015 Jul 23;119(29):9167-72. doi: 10.1021/jp509343x. Epub 2014 Nov 26.
Tetrahydrofuran (THF) is well-known as a clathrate former as well as a promoter for gas hydrate formation. This work examines interactions between water and tetrahydrofuran via the effect on water's vibrational spectrum. Due to water's large oscillator strength in the hydrogen-bonded region, interac
Intramolecular Nonbonded S…N Interaction in Rabeprazole
, , [他], , , ,
Chemical & pharmaceutical bulletin 56(6), 802-806, 2008-06-01
… Intramolecular nonbonded S…N interactions in the crystal structures of the derivatives (7a-d) of sodium rabeprazole (1) and an intermolecular nonbonded S…N interaction between ethylmethylsulfoxide and pyridine in a solution were recognized. …
... , conversely, explicit mixed Lennard-Jones potentials are to be expected in input. The format of the nonbonded potential is different in the two alternative cases. If mixing rules are to be found the input to NONBONDED ... ...
nonbonded definition: ... Definitions nonbonded Adjective (not comparable) (chemistry) Describing electron pairs that take no part in bonding Link/Cite Menu Dictionary Dictionary YD Original Webster's American Heritage Wiktionary ...