Density functional theory was applied to study the doping two-dimensional boron nitride nanosheet as oxygen reduction reaction(ORR)cathode catalysts for fuel cell.
Recently,a lactate racemase was discovered as a new Ni-dependent enzyme with a unique tethered NAD-like cofactor.[1] We report the computational study aimed at decipher ing the previously unclear role
Carbonic acid,bicarbonate and carbonate are of importance in carbon capture and biomineralization.In molecular dynamics(MD)simulations,classical force field cannot capture the interconversion of these
Enzyme immobilization has been used in non-aqueous enzymatic catalysis due to its advantages like enhancing stability,activity,and recycle rate.Thus,in the work,we mainly used molecular dynamics(MD)si
LTA4H is a bi-functional enzyme which are amino-peptidase and epoxide hydrolase.The epoxide hydrolase will produce LTB4 which is an important proinflammatory lipid mediator.
The regular assembly of organic chromophores into ordered supramolecular solids has received lots of attentions for developing high-performance luminescent materials[1].
Type Ⅱ topoisomerase catalyzes the relaxation of supercoiled DNA by transient cleavage and rejoining of both DNA helixes.However,the catalysis employing a combination of nucleobase and divalent metal
In this article,the protonation processes before and after decarboxylation of oro tidine 5 -monophosphate(OMP)catalyzed by orotidine 5-monophosphate decarboxylase(ODCase)is investigated theoretically