The ATP-binding cassette(ABC) transporter family contains more than 2,000 members that use ATP to drive large-scale conformational changes for performing important biological functions.
Malonyl-CoA decarboxylase(MCD) can control the level of malonyl-CoA in cell through the decarboxylation of malonyl-CoA to acetyl-CoA,and plays an important role in regulating fatty acid metabolism and
The effects of atomic partial charges on intermolecular interaction energy and the equilibration distances were studied for atom pairs of H,C,N,O,P,and S.
Small GTPases plays regulatory role in cellular signalling where they act as binary molecular switches.Their activity solely depends on which molecule(GTP or GDP) is currently bound with them.
Bacterial infections and antibiotic resistance pose major challenges to human health that necessitates identification of novel antibiotic targets and new drug molecules.
In this study,the use of molecular dynamics(MD) simulations to reveal how mutations alter the structure and organization of enzyme active sites is presented.
DFT molecular dynamics(DFT-MD) calculations have been increasingly used as a means for generating several kind of spectra through the Fourier transform of specific autocorrelation functions[1].
Recently,molecular docking techniques have been widely used to predict the proteinli-gand binding-modes when the absent of the crystal complexes structures.
Based on the theoretical spectroscopic modeling,we calculate the isotope-edited equilibrium FTIR and 2DIR spectra of the two beta-hairpin peptides trpzip2 and trpzip4 using the nonlinear exciton propa