Results 11 to 20 of about 19,554,258 (410)

Molecular Spectra and Molecular Structure [PDF]

Nature, 1929
THOSE who contributed to the recent Faraday Discussion on molecular spectra and molecular structure have now sent their written versions to the secretary for publication. Instead of the report we gave of Prof. Barker's explanation of the double Q branch of ammonia at 10.3 μ and 10.7 μ (NATURE, Oct. 12, p. 587), we should like to substitute Prof. Barker'
J. E. Lennard-Jones, W. E. Garner
openaire   +4 more sources

Effect of Intra-molecular Disorder and Inter-molecular Electronic Interactions on the Electronic Structure of Poly-p-Phenylene Vinylene (PPV) [PDF]

, 2007
We investigate the role of intra-molecular conformational disorder and inter-molecular electronic interactions on the electronic structure of disorder clusters of poly-p-phenylene vinylene (PPV) oligomers. Classical molecular dynamics is used to determine probable molecular geometries, and first-principle density functional theory (DFT) calculations ...
Avadh Saxena, D. L. Smith, E. A. Silinsh, Enrique R. Batista, J. P. Perdew, P. Stallinga, Ping Yang, Richard L. Martin, Sergei Tretiak, V. Coropceanu, Y. B. Moon   +10 more
arxiv   +3 more sources

Quantum Definition of Molecular Structure. [PDF]

J Am Chem Soc, 2023
Molecular structure, a key concept of chemistry, has remained elusive from the perspective of all-particle quantum mechanics despite many efforts. Viewing molecular structure as a manifestation of strong statistical correlation between nuclear positions, we propose a practical method based on Markov chain Monte Carlo sampling and unsupervised machine ...
Lang L, Cezar HM, Adamowicz L, Pedersen TB.   +3 more
europepmc   +5 more sources

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. [PDF]

Journal of Chemical Physics, 2020
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems.
T. Kuhne, M. Iannuzzi, M. D. Ben, V. Rybkin, Patrick Seewald, Frederick Stein, T. Laino, Rustam Z. Khaliullin, Ole Schutt, F. Schiffmann, Dorothea Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, Urban Borstnik, M. Taillefumier, Alice Shoshana Jakobovits, A. Lazzaro, Hans Pabst, Tiziano Muller, Robert Schade, M. Guidon, S. Andermatt, Nico Holmberg, G. Schenter, Anna-Sophia Hehn, Augustin Bussy, Fabian Belleflamme, G. Tabacchi, Andreas Gloss, Michael Lass, I. Bethune, C. Mundy, Christian Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter   +38 more
semanticscholar   +1 more source

Mars, a molecule archive suite for reproducible analysis and reporting of single-molecule properties from bioimages

eLife, 2022
The rapid development of new imaging approaches is generating larger and more complex datasets, revealing the time evolution of individual cells and biomolecules. Single-molecule techniques, in particular, provide access to rare intermediates in complex,
Nadia M Huisjes, Thomas M Retzer, Matthias J Scherr, Rohit Agarwal, Lional Rajappa, Barbara Safaric, Anita Minnen, Karl E Duderstadt   +7 more
doaj   +1 more source

Fibronectin: Molecular Structure, Fibrillar Structure and Mechanochemical Signaling

Cells, 2021
The extracellular matrix (ECM) plays a key role as both structural scaffold and regulator of cell signal transduction in tissues. In times of ECM assembly and turnover, cells upregulate assembly of the ECM protein, fibronectin (FN).
Caleb J. Dalton, Christopher A. Lemmon
semanticscholar   +1 more source

Structure and dynamics of the E. coli chemotaxis core signaling complex by cryo-electron tomography and molecular simulations [PDF]

, 2020
To enable the processing of chemical gradients, chemotactic bacteria possess large arrays of transmembrane chemoreceptors, the histidine kinase CheA, and the adaptor protein CheW, organized as coupled core-signaling units (CSU). Despite decades of study,
Cassidy, Keith, Himes, Benjamin A., Luthey-Schulten, Z., Ma, Jun, Parkinson, John S., Stansfeld, Phillip J., Sun, Dapeng, Zhang, Peijun, Zhao, Gongpu   +8 more
core   +1 more source

On the structure of molecular clouds [PDF]

Monthly Notices of the Royal Astronomical Society, 2012
We show that the inter-cloud Larson scaling relation between mean volume density and size $ \propto R^{-1}$, which in turn implies that mass $M\propto R^2$, or that the column density $N$ is constant, is an artifact of the observational methods used.
Ballesteros-Paredes, J., D'Alessio, P., Hartmann, W., L.   +5 more
openaire   +5 more sources

Divergent self-association properties of paralogous proteins TRIM2 and TRIM3 regulate their E3 ligase activity

Nature Communications, 2022
TRIM E3 ligases are key regulators of numerous cellular functions, yet their mechanism of action remains poorly understood. Here, the authors show that paralogous TRIM2 and TRIM3 adopt different self-association and activity profiles but interact in ...
Diego Esposito, Jane Dudley-Fraser, Acely Garza-Garcia, Katrin Rittinger   +3 more
doaj   +1 more source

Soy Protein: Molecular Structure Revisited and Recent Advances in Processing Technologies.

Annual Review of Food Science and Technology, 2020
Rising health concerns and increasing obesity levels in human society have led some consumers to cut back on animal protein consumption and switch to plant-based proteins as an alternative.
Xiaonan Sui, Tianyi Zhang, Lianzhou Jiang   +2 more
semanticscholar   +1 more source