Results 41 to 50 of about 2,372,774 (365)

PEP-FOLD4: a pH-dependent force field for peptide structure prediction in aqueous solution

Nucleic Acids Res., 2023
Accurate and fast structure prediction of peptides of less 40 amino acids in aqueous solution has many biological applications, but their conformations are pH- and salt concentration-dependent.
Julien Rey, S. Murail, S. J. D. Vries, P. Derreumaux, P. Tufféry   +4 more
semanticscholar   +1 more source

Single molecule force spectroscopy data and BD- and MD simulations on the blood protein von Willebrand factor

Data in Brief, 2016
We here give information for a deeper understanding of single molecule force spectroscopy (SMFS) data through the example of the blood protein von Willebrand factor (VWF).
Sandra Posch, Camilo Aponte-Santamaría, Richard Schwarzl, Andreas Karner, Matthias Radtke, Frauke Gräter, Tobias Obser, Gesa König, Maria A. Brehm, Hermann J. Gruber, Roland R. Netz, Carsten Baldauf, Reinhard Schneppenheim, Robert Tampé, Peter Hinterdorfer   +14 more
doaj   +1 more source

Ten-dimensional wave packet simulations of methane scattering [PDF]

, 1998
We present results of wavepacket simulations of scattering of an oriented methane molecule from a flat surface including all nine internal vibrations.
A. P. J. Jansen, Burghgraef H., R. Milot
core   +3 more sources

Non-Covalent Interactions in Organic, Organometallic, and Inorganic Supramolecular Systems Relevant for Medicine, Materials Science, and Catalysis

Crystals, 2022
The structure, fundamental properties, and reactivity of chemical systems at various hierarchical levels of organization of matter is the paradigm of chemistry.
Alexander S. Novikov
doaj   +1 more source

Imaging and energetics of single SSB-ssDNA molecules reveal intramolecular condensation and insight into RecOR function

eLife, 2015
Escherichia coli single-stranded DNA (ssDNA) binding protein (SSB) is the defining bacterial member of ssDNA binding proteins essential for DNA maintenance.
Jason C Bell, Bian Liu, Stephen C Kowalczykowski   +2 more
doaj   +1 more source

Theoretical study of intramolecular vibrational relaxation of acetylenic CH vibration for v=1 and 2 in large polyatomic molecules (CX3)3YCCH, where X=H or D and Y=C or Si [PDF]

, 1993
Quantum calculations are reported for the intramolecular vibrational energy redistribution and absorption spectra of the first two excited states of the acetylenic CH stretch vibration in the polyatomic molecules (CX3)3YCCH, where X=H or D and Y=C or Si.
Marcus, R. A., Stuchebrukhov, A. A.
core   +1 more source

Single-molecule force spectroscopy: A facile technique for studying the interactions between biomolecules and materials interfaces

Reviews in Analytical Chemistry, 2020
The quantification of the interactions between biomolecules and materials interfaces is crucial for design and synthesis functional hybrid bionanomaterials for materials science, nanotechnology, biosensor, biomedicine, tissue engineering, and other ...
Wang Li, Qian Yuhong, Sun Yantao, Liu Bin, Wei Gang   +4 more
doaj   +1 more source

Formation and destruction of polycyclic aromatic hydrocarbon clusters in the interstellar medium [PDF]

, 2006
The competition between the formation and destruction of coronene clusters under interstellar conditions is investigated theoretically. The unimolecular nucleation of neutral clusters is simulated with an atomic model combining an explicit classical ...
Allamandola, Allamandola, Barker, Bauschlicher, Benharash, Bernard, Beyer, Boulanger, Bouvier, Bréchignac, C. Joblin, Calvo, Cesarsky, Chesnavich, D. Toublanc, F. Calvo, F. Spiegelman, Fuente, Fuente, Gillespie, Gonzales, Grimme, Herbst, Hudgins, Joblin, Joblin, Klots, Kurucz, Le Bourlot, Lemaire, Li, Léger, M. Rapacioli, Martin, Marzec, Miller, Neirotti, P. Parneix, Piuzzi, Rapacioli, Rapacioli, Schmidt, Sofia, Song, Valenti, van de Waal, van den Ancker, Van Oanh, Weerasinghe, Witt   +49 more
core   +2 more sources

Force field-inspired molecular representation learning for property prediction

Journal of Cheminformatics, 2023
Molecular representation learning is a crucial task to accelerate drug discovery and materials design. Graph neural networks (GNNs) have emerged as a promising approach to tackle this task.
Gao-Peng Ren, Yinong Yin, Kedi Wu, Yuchen He   +3 more
semanticscholar   +1 more source

Patterning-mediated supramolecular assembly of lipids into nanopalms

iScience, 2022
Summary: At nanoconfined interfaces, a micellar ink of lipids was programmed to transform into various secondary structures such as discs, sheets, or sheet and discs via patterning-mediated self-assembly facilitated by polymer pen lithography ...
Samar A. Alsudir, Alhanouf Alharbi, Abdulaziz M. Almalik, Ali H. Alhasan   +3 more
doaj   +1 more source