Sentence examples for Molecular dynamics modeling from inspiring English sources
Molecular dynamics modeling analyses suggest that the increase in H209N thermostability may beattributed to a higher number of short helices and salt bridges, which displayed a positive charge in the catalytic core, stabilizing its tertiary structure.
Molecular dynamics modeling and ensemble docking simulations predicted the ADP binding site of ANT1 to be a pocket of positively charged residues, including lysine 23.
We chose to study the binuclear heptapodate coordinated Fe(III)-complexes and characterize them using Mössbauer spectroscopy (MS), quantum mechanics and molecular dynamics modeling and catalysis.
The collisions of a carbon atom with a single-wall carbon nanotube are investigated by means of the molecular dynamics modeling.
This study employs molecular dynamics modeling to examine the interlayer microstructures of montmorillonite intercalated with different chains of CnmimCl montmorillonites with varying chain lengths, intercalation amount, arrangement and energy.
Based on all-atom molecular dynamics modeling of microfilament fragments (G-actin clusters), a new stochastic thermostat algorithm is developed to retain the representation of thermodynamic properties of microfilaments at extra coarse-grained level.
A molecular dynamics modelling approach was employed to simulate the interactions between minerals and bitumen with and without the presence of water.
Molecular dynamics modelling indicates that in CmO5 Li+ and BF4− ions are separated by Li+ encapsulation in tetraethoxy segments but in ionophobic CmO1 units the salt is mostly present as neutral aggregates decoupled from the polymer.
X-ray diffraction, thermal analysis and molecular dynamics modelling suggest a structure that would allow Li+ to be mobile in the polyether helices of I whilst anions are mobile in the unimpeded spaces between them.
Our group sought to understand these findings through molecular dynamics modelling, first in vacuo, then in DPPC membrane bilayers [ 44].
Available crystallographic data for TYK2 indicates a cis arrangement (although the interdomain linker is not resolved in the structure) [ 71], as does recent molecular dynamics modelling of JAK2 supported by limited charge reversal mutagenesis [ 72].
