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Welcome to the Pubget Medical Subject Headings (MESH) browser. Click on a topic or subtopic below to explore related papers. In the gold box is the most recent paper about the current MESH term, and below are 20 related papers.
Hydrogen Bonding (0):
Recent article
Hydrogen Bonding
Biopolymers (95)9 2011
Abstract
We use molecular dynamic simulations of the oligomers and their single point glycine mutants to study their stability. In an effort to probe the structural stability and association thermodynamic in a realistic environment, all wildtype of NNQNTF polymorphic forms with different size and their corre...
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PMID: 21384336
PDF is available here.
PDF is available here.
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Biopolymers (95)9 2011
Abstract
Molecular dynamics (MD) simulations were carried out to compare the free and bound structures of wild type U1A protein with several Phe56 mutant U1A proteins that bind the target stem loop 2 (SL2) RNA with a range of affinities. The simulations indicate the free U1A protein is more flexible than the...
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PMID: 21384338
PDF is available here.
PDF is available here.
Abstract
We describe two biomimetic Co(III)-NHase analogues that hydrate MeCN, and four crystallographically characterized NHase intermediate analogues, [Co(III)(S(Me2)N(4)(tren))(MeCN)](2+) (1), [Co(III)(S(Me2)N(4)(tren))(OH)](+) (3), [Co(III)(S(Me2)N(4)(tren))(NHC(O)CH(3))](+) (2), and [Co(III)(O(Me2)N(4)(...
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PMID: 21351789
PDF is available here.
PDF is available here.
Abstract
We have therefore performed atomic-resolution simulations of vesicle fusion to understand the role of chemical detail, particularly the molecular structure of water, in membrane fusion and at membrane interfaces more generally. These membrane interfaces present a form of hydrophilic confinement, yie...
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PMID: 21351772
PDF is available here.
PDF is available here.
Abstract
We observed the unprecedented selection of these linear receptors in preference to competing macrocyclic hosts. Furthermore, linear receptors containing up to nine building blocks and three different building blocks were amplified in the dynamic combinatorial library. The receptors were formed using...
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PMID: 21361379
PDF is available here.
PDF is available here.
Abstract
The thermal pericyclic cascade rearrangement of Zincke aldehydes (5-(dialkylamino)-2,4-pentadienals) to afford Z-α,β,γ,δ-unsaturated amides discovered by the Vanderwal group has been studied in depth using quantum mechanical methods. Two mechanistic possibilities that had previously been put fort...
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PMID: 21351736
PDF is available here.
PDF is available here.
Abstract
We illustrate that the observed expansion and change in slope of 〈u^{2}〉 with temperature at T_{D} can be reproduced within a simple model of the vibration, an atom in an anharmonic potential, V(u). Given V(u), only the temperature is varied in the model. A simple Gaussian potential or a potent...
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PMID: 21517538
PDF is available here.
PDF is available here.
Abstract
Many biomolecules have specific binding properties in the nanostructure formation; they are attractive materials for nanotechnology. One such promising construction material for growing a well-defined nanostructure is deoxyribonucleic acid, due to its π-electron hydrophobic core and predictable reco...
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PMID: 21382609
PDF is available here.
PDF is available here.
Abstract
The biosyntheses of oligosaccharides and glycoconjugates are conducted by glycosyltransferases. These extraordinarily diverse and widespread enzymes catalyze the formation of glycosidic bonds through the transfer of a monosaccharide from a donor molecule to an acceptor molecule, with the stereochemi...
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PMID: 21301100
PDF is available here.
PDF is available here.
Abstract
Glucoamylase from Aspergillus niger is an industrially important biocatalyst that is utilized in the mass production of glucose from raw starch or soluble oligosaccharides. The G1 isoform consists of a catalytic domain and a starch-binding domain connected by a heavily glycosylated linker region. Th...
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PMID: 21301084
PDF is available here.
PDF is available here.
Abstract
Phospholipases D are the major dermonecrotic component of Loxosceles venom and catalyze the hydrolysis of phospholipids, resulting in the formation of lipid mediators such as ceramide-1-phosphate and lysophosphatidic acid which can induce pathological and biological responses. Phospholipases D can b...
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PMID: 21301094
PDF is available here.
PDF is available here.
Abstract
The native serine protease proteinase K binds two calcium cations. It has been reported that Ca(2+) removal decreased the enzyme's thermal stability and to some extent the substrate affinity, but has discrepant effects on catalytic activity of the enzyme. Molecular dynamics simulations were performe...
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PMID: 20446009
PDF is available here.
PDF is available here.
Biopolymers (95)4 2011
Abstract
We offer an alternative view that removes the need for sequence-context parameterization by focusing on individual microsopic interactions within a free energy decomposition and explicitly account for nonadditivity in conformational entropy through network rigidity using a Distance Constraint Model...
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PMID: 21280020
PDF is available here.
PDF is available here.
Biopolymers (95)4 2011
Abstract
Understanding the structural basis of protein redox activity is still an open question. Hence, by using a structural genomics approach, different albumins have been chosen to correlate protein structural features with the corresponding reaction rates of thiol exchange between albumin and disulfide DT...
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PMID: 21280023
PDF is available here.
PDF is available here.
Biochimica et Biophysica Acta (1808)4 2011
Abstract
We have previously shown that mutation of group-conserved residues present on transmembrane helices H2-H4 in the β(2)-adrenergic receptor (β(2)-AR) can influence both receptor expression and function. We now target the group-conserved sites, Gly315(7.42) and Ser319(7.46), on H7 for structure-funct...
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PMID: 21262196
PDF is available here.
PDF is available here.
Biochimica et Biophysica Acta (1808)4 2011
Abstract
We observed that methylation decreased gel-phase stability and increased fluid phase disorder, when compared to PSM. Methylation of the 2-NH had the largest effect on gel-phase instability (T(m) was lowered by ~7°C). Atomistic molecular dynamics simulations showed that fluid phase bilayers with met...
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PMID: 21262197
PDF is available here.
PDF is available here.
Abstract
The (13)C chemical shifts measured for designed β-hairpins indicate that the structuring shifts (upfield for Cα and C', downfield for Cβ) previously reported as diagnostic for β-structuring in proteins appear only at the H-bonded strand residues. The resulting periodicity of stru...
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PMID: 21214243
PDF is available here.
PDF is available here.
Abstract
We have carried out computer simulations of drug and DNA alone and also in complex mode in water as a medium. All the simulations are being carried out using molecular operating environment (MOE) and X3DNA software tools on SUN SOLARIS platform. Interaction energy of all the drug molecules with DNA...
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PMID: 21431579
PDF is available here.
PDF is available here.
Abstract
We examined the mechanical properties and structural stabilities of HP(2-20) and its four analogues of same chain length by steered molecular dynamics simulation. The results indicated the following: the resistance of H-bonds to the tensile extension mediated the early extensive stage; with the loss...
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PMID: 21283643
PDF is available here.
PDF is available here.
Abstract
We report here the first crystal structure of alkaline phosphatase purified from the bacterium Sphingomonas. sp. Strain BSAR-1 (SPAP). The crystal structure reveals many differences from other APs: 1) the catalytic residue is a threonine instead of serine, 2) there is no third metal ion binding pock...
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PMID: 21829507
PDF is available here.
PDF is available here.
Abstract
Organophosphate (OP) nerve agents such as sarin, soman, tabun, and O-ethyl S-[2-(diisopropylamino) ethyl] methylphosphonothioate (VX) do not react solely with acetylcholinesterase (AChE). Evidence suggests that cholinergic-independent pathways over a wide range are also targeted, inc...
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PMID: 21120745
PDF is available here.
PDF is available here.
Abstract
Molecular dynamics simulations (90 ns) of different DNA complexes attached to a functionalized substrate in solution were performed in order to clarify the behavior of mismatched DNA sequences captured by a tethered DNA probe (biochip). Examination of the trajectories revealed that the substrate infl...
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PMID: 21660324
PDF is available here.
PDF is available here.
Romanian journal of morphology and embryology = Revue roumaine de morphologie et embryologie (52)1 Suppl 2011
Abstract
Proteins folding and unfolding are conformational changes in the life of the proteins, which reveal the modifications in the organization of the molecules inside the chain. It is known that a very organized structure has great amount of entropy and tends to exchange the energy with the environment. T...
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PMID: 21424091
PDF is available here.
PDF is available here.
Biopolymers (95)5 2011
Abstract
The conformational preferences of the L-selenocysteine (Sec) dipeptides with selenol and selenolate groups (Ac-Sec-NHMe and Ac-Sec(-) -NHMe, respectively) and the apparent (i.e., macroscopic) pK(a) value of the Sec residue have been studied using the dispersion-corrected density functionals M06-2X an...
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PMID: 21213257
PDF is available here.
PDF is available here.
Abstract
We previously showed by NMR and molecular modeling that the unexpectedly high binding affinity of 2'F-ANA is largely due to a C-H···F-C pseudohydrogen bond at pyrimidine-purine steps. Comparisons of the melting of duplexes with identical sequence composition but a rearranged sequence confirm that...
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PMID: 21171597
PDF is available here.
PDF is available here.