Synthesis and structural studies of 2-[3-(4-methoxybenzoyl) thioureido]phenyl propionic acid and 2-[3-(4-methoxybenzoyl) thioureido]-3-(1H-indole-3-yl) propionic acid by Ngah, Nurziana, M Yamin, Bohari, Kassim, Mohammad

“…Molecule (I) is associated with one methanol molecule as molecule of recrystalization.…”
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Tethered fluorophore motion: studying large DNA conformational changes by single-fluorophore imaging. by May, P, Pinkney, J, Zawadzki, P, Evans, G, Sherratt, D, Kapanidis, A

“…We have previously introduced tethered fluorophore motion (TFM), a single-molecule fluorescence technique that monitors the effective length of a biopolymer such as DNA. …”

Structural dissection of the maltodextrin disproportionation cycle of the arabidopsis plastidial disproportionating enzyme 1 (DPE1) by O'Neill, E, Stevenson, C, Tantanarat, K, Latousakis, D, Donaldson, M, Rejzek, M, Nepogodiev, SA, Limpaseni, T, Field, R, Lawson, D

“…In order to make use of maltotriose, which would otherwise accumulate, disproportionating enzyme 1 (DPE1; a 4-α-glucanotransferase) converts two molecules of maltotriose to a molecule of maltopentaose, which can now be acted on by the degradative enzymes, and one molecule of glucose that can be exported. …”

ADSORPTION AT THE LIQUID SURFACE STUDIED BY MEANS OF SPECULAR REFLECTION OF NEUTRONS by Bradley, J, Lee, E, Lee, E, Thomas, R, Thomas, R, Willatt, A, Willatt, A, Penfold, J, Penfold, J, Ward, R, Ward, R, Gregory, D, Gregory, D, Waschkowski, W, Waschkowski, W

“…The layer thickness is again slightly larger than expected for the fully extended molecule. The head group area agrees with independent estimates. …”

Crystallization properties of molecular materials: prediction and rule extraction by machine learning by Wicker, J

“…Models for the prediction of crystallization propensity of organic molecular materials were developed by training machine learning algorithms on carefully curated sets of molecules which are either observed or not observed to crystallize, extracted from a database of commercially available molecules. …”

Experimental and theoretical studies of weakly bound complexes by Barton, A

“…The method is extended to diatomic molecule - diatomic molecule complexes, and a potential energy surface for one of these complexes, (HF)₂, is derived.…”

A comparative analysis of the role of water in the binding pockets of ionotropic glutamate receptors. by Vijayan, R, Sahai, M, Czajkowski, T, Biggin, P

“…We find that the water positions are reproduced from the simulations, but they also reveal that all but one water molecule in the binding site can be rearranged or replaced with water molecules from the bulk that enter the binding site through transient water channels. …”

Fragmenstein: predicting protein–ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology by Ferla, MP, Sánchez-García, R, Skyner, RE, Gahbauer, S, Taylor, JC, von Delft, F, Marsden, BD, Deane, CM

“…Fragmenstein either takes the atomic coordinates of ligands from a experimental fragment screen and combines the atoms together to produce a novel merged virtual compound, or uses them to predict the bound complex for a provided molecule. The molecule is then energy minimised under strong constraints to obtain a structurally plausible conformer. …”

The properties of polycyclic aromatic hydrocarbons in galaxies: constraints on PAH sizes, charge and radiation fields by Rigopoulou, D, Barale, M, Clary, DC, Shan, X, Alonso-Herrero, A, Garcia-Bernete, I, Hunt, L, Kerkeni, B, Pereira-Santaella, M, Roche, PF

“…In particular using bin-average spectra of PAH molecules with varying number of carbons we investigate how the intensity of the mid-infrared emission bands, 3.3, 6.2, 7.7, and 11.3 $\mu$m, respond to changes in the number of carbons, charge of the molecule, and the hardness of the radiation field that impinges the molecule. …”

How the protein antibiotic pyocin S5 kills Pseudomonas aeruginosa by Behrens, H

“…This thesis presents the crystal structure of PyoS5, an elongated molecule with three structured domains and an unresolved N-terminal region, which enabled the functional, biochemical and biophysical characterization of this molecule. …”

Tandem mass spectrometry of intact GroEL-substrate complexes reveals substrate-specific conformational changes in the trans ring. by van Duijn, E, Simmons, D, van den Heuvel, R, Bakkes, P, van Heerikhuizen, H, Heeren, R, Robinson, C, van der Vies, S, Heck, A

“…However, addition of a second capsid protein molecule to GroEL resulted in a similar stabilizing effect to that obtained after the binding of a single Rubisco. …”

Designing a quantum computer based on pulsed electron spin resonance by Morley, G

“…By comparing ESR measurements with density functional theory calculations, it is shown how the orientation of a Sc@C₈₂ molecule in an applied magnetic field affects the molecule's Zeeman and hyperfine coupling. …”

Nanomapping of CD1d-glycolipid complexes on THP1 cells by using simultaneous topography and recognition imaging. by Duman, M, Chtcheglova, L, Zhu, R, Bozna, B, Polzella, P, Cerundolo, V, Hinterdorfer, P

“…CD1d molecule, a monomorphic major histocompatibility complex class I-like molecule, presents different types of glycolipids to invariant natural killer T (iNKT) cells that play an important role in immunity to infection and tumors, as well as in regulating autoimmunity. …”

STRUCTURE OF ADSORBED LAYERS OF ETHYLENE-GLYCOL MONODODECYL ETHER SURFACTANTS WITH ONE, 2, AND 4 ETHYLENE-OXIDE GROUPS, AS DETERMINED BY NEUTRON REFLECTION by Lu, J, Li, Z, Su, T, Thomas, R, Penfold, J

“…The structures of the adsorbed layers have been determined at the critical micelle concentration (cmc), at a constant surface pressure of 38 mN m-1, and at a constant area per molecule of 55 A2. For C12E2 the thickness of the alkyl chain layer, defined in terms of the full width at half height of a Gaussian width, decreases from 14 A at an area per molecule A of 34 A2 to 11.5 ± 1.5 A at an A of 55 A2 and C124 behaves similarly. …”

Aqua(2,2 `-bipyridine-kappa(2) N,N `)(3,5-dinitrobenzoato-kappa O-1)copper(II) tetrahydrofuran monosolvate by Abdullah, N., Mohamadin, M.I., Safwan, A.P., Tiekink, E.R.T.

“…The title complex, [Cu(C7H3N2O6)(2)(C10H8N2)(H2O)]center dot C4H8O, features a pentacoordinate Cu-II atom bound by two monodentate carboxylate ligands, a bidentate 2,2 `-bipyridine molecule [dihedral angle between pyridine rings = 5.0 (2)degrees]and a water molecule. …”

Enzyme and microbial technology: biotechnology of fats and oils. by Salleh, Abu Bakar, Abd. Razak, Che Nyonya, Wan Yunus, Wan Md. Zin, Ampon, Kamaruzaman, Basri, Mahiran

“…Another approach is to immobilise the enzyme. The enzyme molecule is still, in principle, to another molecule. …”
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Metal nanostructures for surface-enhanced Raman scattering and its coupling with ZNO by Liu, Mo-Nan

“…The first part is focused on metal plasmonic nanostructures for surfaced enhanced Raman spectroscopy and molecule probing. Their properties for plasmonic field concentration towards inorganic molecule probing have been well characterized by SERS measurements. …”
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Investigations of surface potentials by Pandian, Senthil SharadKumar

“…The accuracy of quantum ESPRESSO is verified using the Hydrogen molecule, for which we have the analytical solution. …”
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A steroid in a lipid bilayer: localization, orientation, and energetics. by Vijayan, R, Biggin, P

“…First, we looked at energy barriers involved in the partitioning of a single molecule into a bilayer using umbrella sampling molecular dynamics simulations. …”

Synthesis and biological investigation of (+)-JD1, an organometallic BET bromodomain inhibitor by Hassell-Hart, S, Runcie, A, Krojer, T, Doyle, J, Lineham, E, Ocasio, CA, Neto, BAD, Fedorov, O, Marsh, G, Maple, H, Felix, R, Banks, R, Ciulli, A, Picaud, S, Filippakopoulos, P, von Delft, F, Brennan, P, Stewart, HJS, Chevassut, TJ, Walker, M, Austin, C, Morley, S, Spencer, J

“…(+)-JD1, a rationally designed ferrocene analogue of the BET bromodomain (BRD) probe molecule (+)-JQ1, has been synthesized and evaluated in biophysical, cell-based assays as well as in pharmacokinetic studies. …”