The aggregation of human amylin has been strongly implicated in the progression of Type II diabetes. This 37-residue peptide forms a variety of secondary structures, including random coils, α-helices, and β-hairpins. The balance between these structures depends on the chemical environment, making amylin an ideal candidate to examine inherent biases in force fields. Rat amylin differs from human...

The importance of early diagnosis in improving mortality and morbidity rates of oral squamous cell carcinoma (SCC) has long been recognized. However, a major challenge for early diagnosis is our limited ability to differentiate oral premalignant lesions (OPL) at high risk of progressing into invasive SCC from those at low risk. We investigated the potential of quantitative tissue phenotype (QTP...

The substitution of petrochemical plastics by bio-based and biodegradable are in need an evaluation for the potential toxic impacts that they can have on marine wildlife. This study aims to assess toxicological effects polylactic acid microparticles at two concentrations, 10 100 ?g/L, during 8 days blue mussel, Mytilus edulis. No significant oxidative stress (catalase, glutathione-S-transferase...

We explore clustering of curcumin molecules in water by using the OPLS-UA model for enol conformer (J. Mol. Liq., 223, 707, 2016) and SPC-E model. With this purpose, solutions 2, 4, 8, 12, 16 20 3000 are studied extensive molecular dynamics computer simulations. Radial distributions centers mass evaluated running coordination numbers analyzed. The formation clusters on time is elucidated. inter...

Traditional protein force fields use one set of parameters for most of the 20 amino acids (AAs), allowing transferability of the parameters. However, a significant shortcoming is the difficulty to fit the Ramachandran plots of all AA residues simultaneously, affecting the accuracy of the force field. In this Feature Article, we report a new strategy for protein force field parametrization. Back...

ÐThe molecular structures and barriers for the internal rotation around the OCÿCO single bond in four a-ketoamides and eight a-ketocarbonyls have been determined from the MP3/aug-cc-pVDZ and MP2/aug-cc-pVDZ calculations. a-Ketocarbonyls with non-bulky substituents adopt planar conformations with two carbonyl oxygens in s-trans arrangement. The s-cis conformation is signi®cantly less stable due ...

The purpose of this study was to examine the correlation between high-resolution magic angle spinning (HR-MAS) magnetic resonance (MR) spectroscopy using core needle biopsy (CNB) specimens and histologic prognostic factors currently used in breast cancer patients. After institutional review board approval and informed consent were obtained for this study, CNB specimens were collected from 36 ma...

We have compared molecular dynamics (MD) simulations of a β-hairpin forming peptide derived from the protein Nrf2 with 10 biomolecular force fields using trajectories of at least 1 μs. The total simulation time was 37.2 μs. Previous studies have shown that different force fields, water models, simulation methods, and parameters can affect simulation outcomes. The MD simulations were done in exp...

BACKGROUND Atopic eczema (AE) is a chronic inflammatory skin disease, which has increased in prevalence. Evidence points toward lifestyle as a major risk factor. AE is often the first symptom early in life later followed by food allergy, asthma, and allergic rhinitis. Thus, there is a great need to find early, preferentially noninvasive, biomarkers to identify individuals that are predisposed t...

Aromatic amino acid residues are often present in carbohydrate-binding sites of proteins. These binding sites are characterized by a placement of a carbohydrate moiety in a stacking orientation to an aromatic ring. This arrangement is an example of CH/pi interactions. Ab initio interaction energies for 20 carbohydrate-aromatic complexes taken from 6 selected ultra-high resolution X-ray structur...