Log in

Relevant bibliographies by topics / STRUCTURE AND DYNAMICS OF AROMATIC NITRILES / Journal articles

To see the other types of publications on this topic, follow the link: STRUCTURE AND DYNAMICS OF AROMATIC NITRILES.

Journal articles on the topic 'STRUCTURE AND DYNAMICS OF AROMATIC NITRILES'

Author: Grafiati

Published: 4 June 2021

Last updated: 8 February 2022

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 50 journal articles for your research on the topic 'STRUCTURE AND DYNAMICS OF AROMATIC NITRILES.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse journal articles on a wide variety of disciplines and organise your bibliography correctly.

1

Ghosh, Ayanjeet, Amanda Remorino, Matthew J. Tucker, and Robin M. Hochstrasser. "2D IR photon echo spectroscopy reveals hydrogen bond dynamics of aromatic nitriles." Chemical Physics Letters 469, no. 4-6 (2009): 325–30. http://dx.doi.org/10.1016/j.cplett.2008.12.094.

Full text

APA, Harvard, Vancouver, ISO, and other styles

2

Ciardelli, Francesco, and Paolo Pertici. "Structure and Reactivity of Aromatic Polymers/Ruthenium Catalysts." Zeitschrift für Naturforschung B 40, no. 2 (1985): 133–40. http://dx.doi.org/10.1515/znb-1985-0201.

Full text

Abstract:

Previously prepared (J. Mol. Catalysis 11, 353 (1981)) polystyrene/ruthenium systems have been examined by EXAFS, TEM, IR and Raman spectroscopy. A structure based on small metal clusters bound to the polymer by single ruthenium-arene binding is proposed. The general validity of the approach has been confirmed by preparing a similar product when starting with poly-1- vinylnaphthalene in the place of polystyrene.Both systems are active for the hydrogenation of a large variety of unsaturated groups such as olefinic double bonds, mononuclear aromatic hydrocarbons, ketones, nitriles, nitroaromatic

APA, Harvard, Vancouver, ISO, and other styles

3

Weeks, Colin L., Hyunil Jo, Brandon Kier, William F. DeGrado, and Thomas G. Spiro. "Cysteine-linked aromatic nitriles as UV resonance Raman probes of protein structure." Journal of Raman Spectroscopy 43, no. 9 (2012): 1244–49. http://dx.doi.org/10.1002/jrs.3167.

Full text

APA, Harvard, Vancouver, ISO, and other styles

4

Zhang, Baode, Vladimir Bershtein, Tatiana Sukhanova, et al. "Aromatic Polyimide/MWCNT Hybrid Nanocomposites: Structure, Dynamics, and Properties." Journal of Macromolecular Science, Part B 51, no. 9 (2012): 1794–814. http://dx.doi.org/10.1080/00222348.2012.659640.

Full text

APA, Harvard, Vancouver, ISO, and other styles

5

Topp, Michael R. "Dynamics and structure of aromatic molecular van der Waals complexes." International Reviews in Physical Chemistry 12, no. 1 (1993): 149–204. http://dx.doi.org/10.1080/01442359309353281.

Full text

APA, Harvard, Vancouver, ISO, and other styles

6

Hiller, Wolfgang, and Daniela Belli Dell'Amico. "Gold(III) complexes with nitriles containing aromatic nuclei: crystal and molecular structure of trichloro(p-toluonitrile)gold(III)." Journal of the Chemical Society, Dalton Transactions, no. 6 (1987): 1329. http://dx.doi.org/10.1039/dt9870001329.

Full text

APA, Harvard, Vancouver, ISO, and other styles

7

Latypov, Sh K., J. M. Seco, E. Quinoa, and R. Riguera. "Conformational Structure and Dynamics of Arylmethoxyacetates: DNMR Spectroscopy and Aromatic Shielding Effect." Journal of Organic Chemistry 60, no. 3 (1995): 504–15. http://dx.doi.org/10.1021/jo00108a008.

Full text

APA, Harvard, Vancouver, ISO, and other styles

8

Paschoal, Vitor H., and Mauro C. C. Ribeiro. "Structure and dynamics of aromatic and alkyl substituted Imidazolium-based ionic liquids." Journal of Molecular Liquids 340 (October 2021): 117285. http://dx.doi.org/10.1016/j.molliq.2021.117285.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Uyaver, Sahin, Helen W. Hernandez, and M. Gokhan Habiboglu. "Self-assembly of aromatic amino acids: a molecular dynamics study." Physical Chemistry Chemical Physics 20, no. 48 (2018): 30525–36. http://dx.doi.org/10.1039/c8cp06239k.

Full text

APA, Harvard, Vancouver, ISO, and other styles

10

Komshina, Ljudmila A., Valentina V. Маrtazova, Irina K. Proskurina, Mikhail K. Korsakov, and Аlexandr D. Коtov. "Synthesis of 3-arylisoxazoles and their sulfamide derivatives." Butlerov Communications 63, no. 9 (2020): 10–18. http://dx.doi.org/10.37952/roi-jbc-01/20-63-9-10.

Full text

Abstract:

Great interest in binuclear aromatic systems containing an isoxazole ring and a sulfamide group is due to the effect of two pharmacophore groups at once on the biological activity of these compounds. This article is devoted to the development of a method for the synthesis of 3-arylisoxazole-containing compounds and their sulfamide derivatives from simple and accessible products of organic synthesis. The target products of the developed multistage schemes are derivatives of various bicyclic systems containing an isoxazole ring and a second aromatic ring associated with a sulfofragment. The synt

APA, Harvard, Vancouver, ISO, and other styles

11

Simon, A., M. Rapacioli, G. Rouaut, G. Trinquier, and F. X. Gadéa. "Dissociation of polycyclic aromatic hydrocarbons: molecular dynamics studies." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 375, no. 2092 (2017): 20160195. http://dx.doi.org/10.1098/rsta.2016.0195.

Full text

Abstract:

We present dynamical studies of the dissociation of polycyclic aromatic hydrocarbon (PAH) radical cations in their ground electronic states with significant internal energy. Molecular dynamics simulations are performed, the electronic structure being described on-the-fly at the self-consistent-charge density functional-based tight binding (SCC–DFTB) level of theory. The SCC–DFTB approach is first benchmarked against DFT results. Extensive simulations are achieved for naphthalene , pyrene and coronene at several energies. Such studies enable one to derive significant trends on branching ratios,

APA, Harvard, Vancouver, ISO, and other styles

12

Ding, Yongjie, Baoshan Huang, and Xiang Shu. "Modeling Shear Viscosity of Asphalt through Nonequilibrium Molecular Dynamics Simulation." Transportation Research Record: Journal of the Transportation Research Board 2672, no. 28 (2018): 235–43. http://dx.doi.org/10.1177/0361198118793316.

Full text

Abstract:

This paper investigates a quantifiable relationship between the chemical composition and the shear viscosity of the asphalt binder through the nonequilibrium molecular dynamics (NEMD) simulation. The fix Deform and fix NVT/SLLOD ensembles were used to perform a shear effect on the model. The relationship between the shear viscosity and the microstructure characteristics of the asphalt model was studied. The results indicated that the asphalt model exhibited shear thinning as the strain rate increases. The effects of energy and chemical structure (molecular weight, aromatic carbon and heteroato

APA, Harvard, Vancouver, ISO, and other styles

13

Menichetti, Stefano, Chiara Biagioli, Caterina Viglianisi, et al. "Structure and conformational dynamics of an aromatic sulfonamide: NMR, X-Ray and computational studies." Arkivoc 2015, no. 4 (2015): 66–79. http://dx.doi.org/10.3998/ark.5550190.p008.974.

Full text

APA, Harvard, Vancouver, ISO, and other styles

14

Kurt, Barış, and Hamdi Temel. "Development of AMBER parameters for molecular dynamics simulations of boron compounds containing aromatic structure." Chemical Physics Letters 775 (July 2021): 138656. http://dx.doi.org/10.1016/j.cplett.2021.138656.

Full text

APA, Harvard, Vancouver, ISO, and other styles

15

Dimitrova, Y., and I. Juchnovski. "Quantum - Chemical Study of the Relation Between Electronic Structure and IR Spectra of Neutral Molecules, Anion - Radicals, and Dianions of Aromatic Nitriles." Spectroscopy Letters 28, no. 6 (1995): 937–55. http://dx.doi.org/10.1080/00387019508009932.

Full text

APA, Harvard, Vancouver, ISO, and other styles

16

Thompson, Scott, Corinne Stone, Brendan Howlin, and Ian Hamerton. "Exploring Structure–Property Relationships in Aromatic Polybenzoxazines Through Molecular Simulation." Polymers 10, no. 11 (2018): 1250. http://dx.doi.org/10.3390/polym10111250.

Full text

Abstract:

A series of commercial difunctional benzoxazine monomers are characterized using thermal and thermo-mechanical techniques before constructing representative polymer networks using molecular simulation techniques. Good agreement is obtained between replicate analyses and for the kinetic parameters obtained from differential scanning calorimetry data (and determined using the methods of Kissinger and Ozawa). Activation energies range from 85 to 108 kJ/mol (Kissinger) and 89 to 110 kJ/mol (Ozawa) for the uncatalyzed thermal polymerization reactions, which achieve conversions of between 85% and 97

APA, Harvard, Vancouver, ISO, and other styles

17

Chang, Kai-Shiun, Yan-Lin Wang, Chao-Hsiang Kang, Hwa-Jou Wei, Yu-Hsiang Weng, and Kuo-Lun Tung. "Molecular dynamics simulations of polymeric structure and alcohol-membrane surface affinity of aromatic polyamide membranes." Journal of Membrane Science 382, no. 1-2 (2011): 30–40. http://dx.doi.org/10.1016/j.memsci.2011.07.043.

Full text

APA, Harvard, Vancouver, ISO, and other styles

18

Boeszoermenyi, Andras, Sandeep Chhabra, Abhinav Dubey, et al. "Aromatic 19F-13C TROSY: a background-free approach to probe biomolecular structure, function, and dynamics." Nature Methods 16, no. 4 (2019): 333–40. http://dx.doi.org/10.1038/s41592-019-0334-x.

Full text

APA, Harvard, Vancouver, ISO, and other styles

19

Machovina, Melodie M., Sam J. B. Mallinson, Brandon C. Knott, et al. "Enabling microbial syringol conversion through structure-guided protein engineering." Proceedings of the National Academy of Sciences 116, no. 28 (2019): 13970–76. http://dx.doi.org/10.1073/pnas.1820001116.

Full text

Abstract:

Microbial conversion of aromatic compounds is an emerging and promising strategy for valorization of the plant biopolymer lignin. A critical and often rate-limiting reaction in aromatic catabolism isO-aryl-demethylation of the abundant aromatic methoxy groups in lignin to form diols, which enables subsequent oxidative aromatic ring-opening. Recently, a cytochrome P450 system, GcoAB, was discovered to demethylate guaiacol (2-methoxyphenol), which can be produced from coniferyl alcohol-derived lignin, to form catechol. However, native GcoAB has minimal ability to demethylate syringol (2,6-dimeth

APA, Harvard, Vancouver, ISO, and other styles

20

Scheerer, David, Heng Chi, Dan McElheny, Ayesha Samer, Timothy A. Keiderling та Karin Hauser. "Role of Aromatic Cross-Links in Structure and Dynamics of Model Three-Stranded β-Sheet Peptides". Journal of Physical Chemistry A 122, № 2 (2018): 543–53. http://dx.doi.org/10.1021/acs.jpca.7b10190.

Full text

APA, Harvard, Vancouver, ISO, and other styles

21

Izdebski, Thomas, Paul Akhenblit, Janelle E. Jenkins, Jeffery L. Yarger, and Gregory P. Holland. "Structure and Dynamics of Aromatic Residues in Spider Silk: 2D Carbon Correlation NMR of Dragline Fibers." Biomacromolecules 11, no. 1 (2010): 168–74. http://dx.doi.org/10.1021/bm901039e.

Full text

APA, Harvard, Vancouver, ISO, and other styles

22

Elola, M. Dolores, and Branka M. Ladanyi. "Molecular Dynamics Study of Polarizability Anisotropy Relaxation in Aromatic Liquids and Its Connection with Local Structure." Journal of Physical Chemistry B 110, no. 31 (2006): 15525–41. http://dx.doi.org/10.1021/jp062071b.

Full text

APA, Harvard, Vancouver, ISO, and other styles

23

Hubig, S. M., та J. K. Kochi. "Structure and Dynamics of Reactive Intermediates in Reaction Mechanisms. σ- and π-Complexes in Electrophilic Aromatic Substitutions". Journal of Organic Chemistry 65, № 21 (2000): 6807–18. http://dx.doi.org/10.1021/jo000706b.

Full text

APA, Harvard, Vancouver, ISO, and other styles

24

Wang, Luying, Randall S. Dumont, and James M. Dickson. "Molecular dynamic simulations of pressure-driven water transport through polyamide nanofiltration membranes at different membrane densities." RSC Advances 6, no. 68 (2016): 63586–96. http://dx.doi.org/10.1039/c6ra12115b.

Full text

Abstract:

The amorphous aromatic polyamide membranes with different membrane densities were modeled to study the porous structure of free-volume pores and the pressure-driven water transport by using molecular dynamics simulations.

APA, Harvard, Vancouver, ISO, and other styles

25

Stoffels, Marion, Rudolf Amann, Wolfgang Ludwig, Dariusch Hekmat, and Karl-Heinz Schleifer. "Bacterial Community Dynamics during Start-Up of a Trickle-Bed Bioreactor Degrading Aromatic Compounds." Applied and Environmental Microbiology 64, no. 3 (1998): 930–39. http://dx.doi.org/10.1128/aem.64.3.930-939.1998.

Full text

Abstract:

ABSTRACT This study was performed with a laboratory-scale fixed-bed bioreactor degrading a mixture of aromatic compounds (Solvesso100). The starter culture for the bioreactor was prepared in a fermentor with a wastewater sample of a car painting facility as the inoculum and Solvesso100 as the sole carbon source. The bacterial community dynamics in the fermentor and the bioreactor were examined by a conventional isolation procedure and in situ hybridization with fluorescently labeled rRNA-targeted oligonucleotides. Two significant shifts in the bacterial community structure could be demonstrate

APA, Harvard, Vancouver, ISO, and other styles

26

Koirala, R. P., B. Thapa, S. P. Khanal, R. P. Adhikari, and N. P. Adhikari. "Intra-molecular Conformational Stability in Human Growth Hormone." Journal of Nepal Physical Society 6, no. 2 (2020): 41–49. http://dx.doi.org/10.3126/jnphyssoc.v6i2.34856.

Full text

Abstract:

Human growth hormone (hGH) is synthesized, stored and secreted by somatotropic cells within the lateral wings of the anterior lobe of pituitary glands; and is transported to other organs of human body. Study of intra-molecular structure and its binding mechanisms within the molecule gives more insight of structural stability of the molecule and is also essential in drug designing. In this article, we have investigated the various bonded and non-bonded interactions that contribute for the conformation of entire structure of the hGH molecule using molecular dynamics (MD) simulation. The MD outco

APA, Harvard, Vancouver, ISO, and other styles

27

Eletsky, Alexander, Hanudatta S. Atreya, Gaohua Liu, and Thomas Szyperski. "Probing Structure and Functional Dynamics of (Large) Proteins with Aromatic Rings: L-GFT-TROSY (4,3)DHCCH NMR Spectroscopy." Journal of the American Chemical Society 127, no. 42 (2005): 14578–79. http://dx.doi.org/10.1021/ja054895x.

Full text

APA, Harvard, Vancouver, ISO, and other styles

28

Ali, Syed Mashhood, Kehkeshan Fatma та Snehal Dhokale. "Structure elucidation of β-cyclodextrin–xylazine complex by a combination of quantitative 1H–1H ROESY and molecular dynamics studies". Beilstein Journal of Organic Chemistry 9 (23 вересня 2013): 1917–24. http://dx.doi.org/10.3762/bjoc.9.226.

Full text

Abstract:

The complexation of xylazine with β-cyclodextrin was studied in aqueous medium. 1H NMR titrations confirmed the formation of a 1:1 inclusion complex. A ROESY spectrum was recorded with long mixing time which contained TOCSY artifacts. It only confirmed the presence of xylazine aromatic ring in the β-cyclodextrin cavity. No information regarding the mode of penetration, from the wide or narrow side, could be obtained. We calculated the peak intensity ratio from the inter-proton distances for the most stable conformations obtained by molecular dynamics studies in vacuum. The results show that hi

APA, Harvard, Vancouver, ISO, and other styles

29

Chen, Julian C. H., B. Leif Hanson, S. Zoë Fisher, Paul Langan, and Andrey Y. Kovalevsky. "Direct observation of hydrogen atom dynamics and interactions by ultrahigh resolution neutron protein crystallography." Proceedings of the National Academy of Sciences 109, no. 38 (2012): 15301–6. http://dx.doi.org/10.1073/pnas.1208341109.

Full text

Abstract:

The 1.1 Å, ultrahigh resolution neutron structure of hydrogen/deuterium (H/D) exchanged crambin is reported. Two hundred ninety-nine out of 315, or 94.9%, of the hydrogen atom positions in the protein have been experimentally derived and resolved through nuclear density maps. A number of unconventional interactions are clearly defined, including a potential O─H…π interaction between a water molecule and the aromatic ring of residue Y44, as well as a number of potential C─H…O hydrogen bonds. Hydrogen bonding networks that are ambiguous in the 0.85 Å ultrahigh resolution X-ray structure can be r

APA, Harvard, Vancouver, ISO, and other styles

30

R. Biehl, Edward, Subhash P. Khanapure, Upali Siriwardane, and Matt Tschantz. "The Reaction of 2-Chiloro-10-N-methylphenothiazine with Aromatic Nitriles and Lithium Dialkylamides in THF: Synthesis Structure of 1-Cyano-2-(3',4',5'-trimethoxybenzyl)-10-N-methylphenothiazine." HETEROCYCLES 29, no. 3 (1989): 485. http://dx.doi.org/10.3987/com-89-4802.

Full text

APA, Harvard, Vancouver, ISO, and other styles

31

Antony, J. H., D. Mertens, Tobias Breitenstein, Andreas Dölle, P. Wasserscheid, and W. R. Carper. "Molecular structure, reorientational dynamics, and intermolecular interactions in the neat ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate." Pure and Applied Chemistry 76, no. 1 (2004): 255–61. http://dx.doi.org/10.1351/pac200476010255.

Full text

Abstract:

Results on the molecular and liquid structure and the reorientational dynamics are reported for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]). In quantum-chemical calculations for [BMIM][PF6] in the gas phase, hydrogen bonding between the proton at carbon 2 in the aromatic ring and the fluorine atoms of the hexafluorophosphate anion was found. From the analysis of 13C relaxation data, the reorientational motions were evaluated, and the Vogel-Fulcher-Tammann and Arrhenius activation energies for the overall and internal reorientational motions, respectively, of

APA, Harvard, Vancouver, ISO, and other styles

32

Weiss, Michael A., Martin Karplus, and Robert T. Sauer. "Proton NMR aromatic spectrum of the operator binding domain of the .lambda. repressor: resonance assignment with application to structure and dynamics." Biochemistry 26, no. 3 (1987): 890–97. http://dx.doi.org/10.1021/bi00377a033.

Full text

APA, Harvard, Vancouver, ISO, and other styles

33

BIGI, F., R. MAGGI, G. SARTORI, G. CASNATI, and G. BOCELLI. "ChemInform Abstract: Template Houben-Hoesch Reaction on Metal Phenolates. Synthesis of Aromatic Ketones, Nitriles and Amides. Crystal Structure of Dichloro-( 2-(1-imino-2,2,2-trichloroethyl)-4-methoxyphenoxido-O,N)boron." ChemInform 24, no. 9 (2010): no. http://dx.doi.org/10.1002/chin.199309082.

Full text

APA, Harvard, Vancouver, ISO, and other styles

34

Lichtenecker, R. J. "Synthesis of aromatic 13C/2H-α-ketoacid precursors to be used in selective phenylalanine and tyrosine protein labelling". Org. Biomol. Chem. 12, № 38 (2014): 7551–60. http://dx.doi.org/10.1039/c4ob01129e.

Full text

Abstract:

A synthetic concept to access various <sup>13</sup>C/<sup>2</sup>H patterns of phenylalanine and tyrosine precursors for cell-based protein overexpression systems is presented. The target compounds feature isolated <sup>13</sup>C–<sup>1</sup>H spin systems to be used in NMR probing of protein structure and dynamics.

APA, Harvard, Vancouver, ISO, and other styles

35

Brehm, Martin, Julian Radicke, Martin Pulst, Farzaneh Shaabani, Daniel Sebastiani, and Jörg Kressler. "Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions." Molecules 25, no. 15 (2020): 3539. http://dx.doi.org/10.3390/molecules25153539.

Full text

Abstract:

We present 1,2,3-triazolium- and imidazolium-based ionic liquids (ILs) with aromatic anions as a new class of cellulose solvents. The two anions in our study, benzoate and salicylate, possess a lower basicity when compared to acetate and therefore should lead to a lower amount of N-heterocyclic carbenes (NHCs) in the ILs. We characterize their physicochemical properties and find that all of them are liquids at room temperature. By applying force field molecular dynamics (MD) simulations, we investigate the structure and dynamics of the liquids and find strong and long-lived hydrogen bonds, as

APA, Harvard, Vancouver, ISO, and other styles

36

Brive, Lars, Gunnar T. Dolphin, and Lars Baltzer. "Structure and Function of an Aromatic Ensemble That Restricts the Dynamics of the Hydrophobic Core of a Designed Helix-Loop-Helix Dimer." Journal of the American Chemical Society 119, no. 37 (1997): 8598–607. http://dx.doi.org/10.1021/ja970477j.

Full text

APA, Harvard, Vancouver, ISO, and other styles

37

Sun, Zhe, Takuya Suenaga, Parantap Sarkar, Sota Sato, Motoko Kotani, and Hiroyuki Isobe. "Stereoisomerism, crystal structures, and dynamics of belt-shaped cyclonaphthylenes." Proceedings of the National Academy of Sciences 113, no. 29 (2016): 8109–14. http://dx.doi.org/10.1073/pnas.1606530113.

Full text

Abstract:

The chemistry of a belt-shaped cyclic array of aromatic panels, a so-called “nanohoop,” has increasingly attracted much interest, partly because it serves as a segmental model of single-wall carbon nanotubes with curved sp2-carbon networks. Although the unique molecular structure of nanohoops is expected to deepen our understanding in curved π-systems, its structural chemistry is still in its infancy despite structural variants rapidly accumulated over the past several years. For instance, structural characteristics that endow the belt shapes with rigidity, an important structural feature rele

APA, Harvard, Vancouver, ISO, and other styles

38

Kim, Sungsoo, Jungyu Kim, Jieun Kim, et al. "Electronic Effect on the Molecular Motion of Aromatic Amides: Combined Studies Using VT-NMR and Quantum Calculations." Molecules 23, no. 9 (2018): 2294. http://dx.doi.org/10.3390/molecules23092294.

Full text

Abstract:

Rotational barrier energy studies to date have focused on the amide bond of aromatic compounds from a kinetic perspective using quantum calculations and nuclear magnetic resonance (NMR). These studies provide valuable information, not only regarding the basic conformational properties of amide bonds but also the molecular gear system, which has recently gained interest. Thus, we investigate the precise motion of the amide bonds of two aromatic compounds using an experimental rotational barrier energy estimation by NMR experiments and a theoretical evaluation of the density functional theory ca

APA, Harvard, Vancouver, ISO, and other styles

39

Weiss, Michael A., Dzung T. Nguyen, Igor Khait, et al. "Two-dimensional NMR and photo-CIDNP studies of the insulin monomer: assignment of aromatic resonances with application to protein folding, structure, and dynamics." Biochemistry 28, no. 25 (1989): 9855–73. http://dx.doi.org/10.1021/bi00451a046.

Full text

APA, Harvard, Vancouver, ISO, and other styles

40

Segatta, Francesco, David M. Rogers, Naomi T. Dyer, et al. "Near-Ultraviolet Circular Dichroism and Two-Dimensional Spectroscopy of Polypeptides." Molecules 26, no. 2 (2021): 396. http://dx.doi.org/10.3390/molecules26020396.

Full text

Abstract:

A fully quantitative theory of the relationship between protein conformation and optical spectroscopy would facilitate deeper insights into biophysical and simulation studies of protein dynamics and folding. In contrast to intense bands in the far-ultraviolet, near-UV bands are much weaker and have been challenging to compute theoretically. We report some advances in the accuracy of calculations in the near-UV, which were realised through the consideration of the vibrational structure of the electronic transitions of aromatic side chains.

APA, Harvard, Vancouver, ISO, and other styles

41

Nanok, Tanin, Philippe A. Bopp, and Jumras Limtrakul. "Molecular Dynamics Simulation Studies of p-Xylene in OH-free Si-MCM-41." Zeitschrift für Naturforschung A 60, no. 11-12 (2005): 805–13. http://dx.doi.org/10.1515/zna-2005-11-1207.

Full text

Abstract:

We report on modeling efforts and molecular dynamics computer simulations of the structure and self-diffusion of p-xylene in OH-free Si-MCM-41 as a function of loading. Both the guest molecules and Si-MCM-41 are modeled as flexible entities. With this newly developped intermolecular force field the average potential energy of p-xylene in the pore increases with increasing loading. The adsorption of p-xylene in MCM-41 is primarily associated with the van der Waals interactions of the model, whereas the contribution from electrostatic interactions is relatively small (about 2 kcal/mol), in accor

APA, Harvard, Vancouver, ISO, and other styles

42

Xuan, Sunting, Xi Jiang, Ryan K. Spencer, et al. "Atomic-level engineering and imaging of polypeptoid crystal lattices." Proceedings of the National Academy of Sciences 116, no. 45 (2019): 22491–99. http://dx.doi.org/10.1073/pnas.1909992116.

Full text

Abstract:

Rational design of supramolecular nanomaterials fundamentally depends upon an atomic-level understanding of their structure and how it responds to chemical modifications. Here we studied a series of crystalline diblock copolypeptoids by a combination of sequence-controlled synthesis, cryogenic transmission electron microscopy, and molecular dynamics simulation. This family of amphiphilic polypeptoids formed free-floating 2-dimensional monolayer nanosheets, in which individual polymer chains and their relative orientations could be directly observed. Furthermore, bromine atom side-chain substit

APA, Harvard, Vancouver, ISO, and other styles

43

Román, Juan, Dorian González, Mario Inostroza-Ponta, and Andrea Mahn. "Molecular Modeling of Epithiospecifier and Nitrile-Specifier Proteins of Broccoli and Their Interaction with Aglycones." Molecules 25, no. 4 (2020): 772. http://dx.doi.org/10.3390/molecules25040772.

Full text

Abstract:

Glucosinolates are secondary plant metabolites of Brassicaceae. They exert their effect after enzymatic hydrolysis to yield aglycones, which become nitriles and epithionitriles through the action of epithiospecifier (ESP) and nitrile-specifier proteins (NSP). The mechanism of action of broccoli ESP and NSP is poorly understood mainly because ESP and NSP structures have not been completely characterized and because aglycones are unstable, thus hindering experimental measurements. The aim of this work was to investigate the interaction of broccoli ESP and NSP with the aglycones derived from broc

APA, Harvard, Vancouver, ISO, and other styles

44

Nakamaru, Eiko, and Katsuji Takai. "Spatial-temporal codings for the dynamics of aromatic amine neurotransmitter metabolisms in the rat brain: Intrinsic structure, evoked responses, and perturbation by serotonin depletion." Neuroscience Research 31 (January 1998): S93. http://dx.doi.org/10.1016/s0168-0102(98)81913-5.

Full text

APA, Harvard, Vancouver, ISO, and other styles

45

Qian, Xiuqi, and Michael A. Weiss. "Two-dimensional NMR studies of the zinc finger motif: solution structure and dynamics of mutant ZFY domains containing aromatic substitutions in the hydrophobic core." Biochemistry 31, no. 33 (1992): 7463–76. http://dx.doi.org/10.1021/bi00148a006.

Full text

APA, Harvard, Vancouver, ISO, and other styles

46

Cheng, Xin, Jiewen Wang, Guangbo Kang, et al. "Homology Modeling-Based in Silico Affinity Maturation Improves the Affinity of a Nanobody." International Journal of Molecular Sciences 20, no. 17 (2019): 4187. http://dx.doi.org/10.3390/ijms20174187.

Full text

Abstract:

Affinity maturation and rational design have a raised importance in the application of nanobody (VHH), and its unique structure guaranteed these processes quickly done in vitro. An anti-CD47 nanobody, Nb02, was screened via a synthetic phage display library with 278 nM of KD value. In this study, a new strategy based on homology modeling and Rational Mutation Hotspots Design Protocol (RMHDP) was presented for building a fast and efficient platform for nanobody affinity maturation. A three-dimensional analytical structural model of Nb02 was constructed and then docked with the antigen, the CD47

APA, Harvard, Vancouver, ISO, and other styles

47

Warnau, Judith, Vivek Sharma, Ana P. Gamiz-Hernandez, et al. "Redox-coupled quinone dynamics in the respiratory complex I." Proceedings of the National Academy of Sciences 115, no. 36 (2018): E8413—E8420. http://dx.doi.org/10.1073/pnas.1805468115.

Full text

Abstract:

Complex I couples the free energy released from quinone (Q) reduction to pump protons across the biological membrane in the respiratory chains of mitochondria and many bacteria. The Q reduction site is separated by a large distance from the proton-pumping membrane domain. To address the molecular mechanism of this long-range proton-electron coupling, we perform here full atomistic molecular dynamics simulations, free energy calculations, and continuum electrostatics calculations on complex I from Thermus thermophilus. We show that the dynamics of Q is redox-state-dependent, and that quinol, QH

APA, Harvard, Vancouver, ISO, and other styles

48

Salvalaglio, Matteo, Federico Giberti, and Michele Parrinello. "1,3,5-Tris(4-bromophenyl)benzene prenucleation clusters from metadynamics." Acta Crystallographica Section C Structural Chemistry 70, no. 2 (2014): 132–36. http://dx.doi.org/10.1107/s2053229613026946.

Full text

Abstract:

Recent experimental evidence has shown that the nucleation of 1,3,5-tris(4-bromophenyl)benzene (3BrY) follows a two-step mechanism. In this work, the formation of clusters of 3BrY from homogeneous water and methanol solutions is simulated using metadynamics. The local structure of 3BrY molecules in the clusters is then compared with the low-temperature crystal structure of 3BrY, as well as with an alternative 3BrY high-pressure crystal packing obtained through Parrinello–Rahaman molecular dynamics simulations. It is found that the interactions between the aromatic cores of 3BrY represent the m

APA, Harvard, Vancouver, ISO, and other styles

49

Toplak, Žan, Franci Merzel, Luis A. Pardo, Lucija Peterlin Mašič, and Tihomir Tomašič. "Molecular Dynamics-Derived Pharmacophore Model Explaining the Nonselective Aspect of KV10.1 Pore Blockers." International Journal of Molecular Sciences 22, no. 16 (2021): 8999. http://dx.doi.org/10.3390/ijms22168999.

Full text

Abstract:

The KV10.1 voltage-gated potassium channel is highly expressed in 70% of tumors, and thus represents a promising target for anticancer drug discovery. However, only a few ligands are known to inhibit KV10.1, and almost all also inhibit the very similar cardiac hERG channel, which can lead to undesirable side-effects. In the absence of the structure of the KV10.1–inhibitor complex, there remains the need for new strategies to identify selective KV10.1 inhibitors and to understand the binding modes of the known KV10.1 inhibitors. To investigate these binding modes in the central cavity of KV10.1

APA, Harvard, Vancouver, ISO, and other styles

50

Feng, Jianhua, Eliana Lucchinetti, Giray Enkavi, et al. "Tyrosine phosphorylation by Src within the cavity of the adenine nucleotide translocase 1 regulates ADP/ATP exchange in mitochondria." American Journal of Physiology-Cell Physiology 298, no. 3 (2010): C740—C748. http://dx.doi.org/10.1152/ajpcell.00310.2009.

Full text

Abstract:

Phosphorylation of adenine nucleotide translocator 1 (ANT1) at residue Y194, which is part of the aromatic ladder located within the lumen of the carrier, critically regulates mitochondrial metabolism. Recent data support the concept that members of the Src family of nonreceptor tyrosine kinases are constitutively present in mitochondria and key to regulation of mitochondrial function. Herein, we demonstrate that site mutations of ANT1 (Y190→F190, Y194→F194) mimicking dephosphorylation of the aromatic ladder resulted in loss of oxidative growth and ADP/ATP exchange activity in respiration-inco

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!