Sentence examples for molecular simulation has from inspiring English sources
Molecular simulation has broad application in the biological sciences.
Molecular simulation has shown that binding is characterized by correlated hydrogen bonds with PARP1 and displacement of the highly-conservative water molecule by a polar group.
Molecular simulation has many appealing features, especially its requirement of fewer tuned parameters but yet better predicting capability; however it is well known that molecular simulation is very CPU expensive, as compared to equation of state approaches.
Our molecular simulation has the guanidine side chain of p8R reaching backwards to p6G and being on the same level above the β-sheet floor.
In this investigation, a combination of experimental analyses and molecular simulations has been utilized to study the resin/cement interface.
A combination of experiments and molecular simulations has been used to further understand the contribution of gas adsorption to the carbon dioxide (CO2) selectivity of nanoporous carbon (NPC) membranes as a function of temperature and under mixed gas conditions.
However, all previous molecular simulations have assumed that the zeolite is a perfectly crystalline material and have neglected any mass transport resistances at the interface.
The gas adsorption experiments and molecular simulations have confirmed that CO2 is more readily adsorbed on nanoporous carbon than methane (CH4) and nitrogen (N2).
The molecular simulations have been performed on the permeation of pure and mixed-gases across carbon membranes with three different pore shapes: the diamond path (DP), zigzag path (ZP) and straight path (SP), composed of micro-graphite crystallites.
Molecular simulations have been performed, suggesting that all active compounds interact with FcyB through the formation of hydrogen bonds with Asn163, while the insertion of hydrophobic fragments at position 9 and N6 of 3-deazaadenine enhanced the inhibition.
In support of these developments, molecular simulations have revealed the binding mechanisms of polymers to CNTs and relationships to mechanical properties such as modulus, tensile strength, and interfacial shear strength in the interphase.
