The stability of amidase-03 structure (a cell wall hydrolase protein) from Bacillus anthracis was studied using classical molecular dynamics (MD) simulation. This protein (GenBank accession number: NP_844822) contains an amidase-03 domain which is known to exhibit the catalytic activity of N-acetylmuramoyl-L-alanine amidase (digesting MurNAc-Lalanine linkage of bacterial cell wall). The amidase...

Based on the previous studies of RNA nanorings, in this contribution we computationally analyze the structure and properties of RNA nanotubes, where we focus on nanotubes consisting of up to five nanorings of around 20nm in diameter. We have developed a molecular dynamics (MD) method and implemented it by using the NAMD and VMD packages in a high-performance computing environment to study the s...

Purpose: To design and evaluate a novel human parathyroid hormone (hPTH) analog. Methods: Mutation stability prediction was processed on hPTH, docked the mutant hPTH with its receptor, and then proceeded with molecular dynamics using Discovery Studio 3.5 software package for the complex. The bioactivity of the hPTH on the expression levels of the Rps27, RANKL and OPG genes were assessed in UAMS...

Human serum albumin (HSA) binds with fatty acids under normal physiologic conditions. To date, there is little published information on the tertiary structure of HSA-fatty acid complex in aqueous solution. In the present study, we used molecular dynamics (MD) simulations to elucidate possible structural changes of HSA brought about by the binding of fatty acids. Both unliganded HSA and HSA-fatt...

Protein kinases (PK) control phosphorylation in eukaryotic cells, and thereby regulate metabolic pathways, cell cycle progression, apoptosis, and transcription. Consequently, there is significant interest in manipulating PK activity and treat diseases by using small-molecule drugs. All PK catalytic domains undergo large conformational changes as a result of substrate binding and phosphorylation...

This article presents a comparative analysis of two replica-exchange simulation methods for the structure refinement of protein loop conformations, starting from low-resolution predictions. The methods are self-guided Langevin dynamics (SGLD) and molecular dynamics (MD) with a Nosé-Hoover thermostat. We investigated a small dataset of 8- and 12-residue loops, with the shorter loops placed initi...

BACKGROUND Measurements of parameters from electrocardiograms (ECGs) are still largely performed from paper ECG records. Recent guidelines from regulatory agencies and, in particular, the requirement of the Food and Drug Administration to enforce the digital submission of annotated ECGs have triggered significant efforts in the pharmaceutical industry, which, to comply with the new guidelines, ...

Explicit solvent molecular dynamics (MD) simulations were carried out for sarcin-ricin domain (SRD) motifs from 23S (Escherichia coli) and 28S (rat) rRNAs. The SRD motif consists of GAGA tetraloop, G-bulged cross-strand A-stack, flexible region and duplex part. Detailed analysis of the overall dynamics, base pairing, hydration, cation binding and other SRD features is presented. The SRD is surp...

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Bacterial resistance is a serious threat to human health. The production of β-lactamase, which inactivates β-lactams is most common cause of resistance to the β-lactam antibiotics. The Class A enzymes are most frequently encountered among the four β-lactamases in the clinic isolates. Mutations in class A β-lactamases play a crucial role in substrate and inhibitor specificity. SHV and TEM type a...