Results 31 to 40 of about 91,814 (336)

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

Grand Canonical Adaptive Resolution Simulation for Molecules with Electrons: A Theoretical Framework based on Physical Consistency [PDF]

, 2017
A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules.
Bing Zhang (129), Danyan Li (4227661), Hongqian Guo (717916), Huibo Lian (3536363), Jiong Shi (362244), Junlong Zhuang (717913), Wei Wang (17594), Weimin Zhou (319086), Xuping Jiang (4227658), Yao Fu (386864)   +9 more
core   +2 more sources

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

Role of the central cations in the mechanical unfolding of DNA and RNA G-quadruplexes. [PDF]

, 2015
Cations are known to mediate diverse interactions in nucleic acids duplexes but they are critical in the arrangement of four-stranded structures. Here, we use all-atom molecular dynamics simulations with explicit solvent to analyse the mechanical ...
Arias-Gonzalez, JR, Bergues-Pupo, AE, Falo, F, Fiasconaro, A, Morón, MC   +4 more
core   +6 more sources

The Effect of Crystal Contact Forces on Protein Intramolecular Dynamics [PDF]

Biophysical Journal, 2015
Increasingly time resolved X-ray crystallography and solid state NMR have been employed to characterize dynamics. In the advent of X-ray free electron sources at Stanford (LCLS), and Hamburg (European XFEL) there is a strong push to extend time-resolved measurements.
Markelz, Andrea, Niessen, Katherine, Xu, Mengyang   +2 more
openaire   +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

Shigella IpaA mediates actin bundling through diffusible vinculin oligomers with activation imprint

Cell Reports, 2023
Summary: Upon activation, vinculin reinforces cytoskeletal anchorage during cell adhesion. Activating ligands classically disrupt intramolecular interactions between the vinculin head and tail domains that bind to actin filaments.
Cesar Valencia-Gallardo, Daniel-Isui Aguilar-Salvador, Hamed Khakzad, Benjamin Cocom-Chan, Charles Bou-Nader, Christophe Velours, Yosra Zarrouk, Christophe Le Clainche, Christian Malosse, Diogo Borges Lima, Nicole Quenech’Du, Bilal Mazhar, Sami Essid, Marc Fontecave, Atef Asnacios, Julia Chamot-Rooke, Lars Malmström, Guy Tran Van Nhieu   +17 more
doaj   +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

Theory of mechanical unfolding of homopolymer globule: all-or-none transition in force-clamp mode vs phase coexistence in position-clamp mode

, 2012
Equilibrium mechanical unfolding of a globule formed by long flexible homopolymer chain collapsed in a poor solvent and subjected to an extensional force f (force-clamp mode) or extensional deformation D (position-clamp mode) is studied theoretically ...
Alexey A. Polotsky, Balescu R., Borgia A., Cooke R., Craig A., Elizaveta E. Smolyakova, Forman J. R., Grosberg A. Y., Halperin A., Halperin A., Landau L. D., Lifshitz I. M., Meglio A., Moffitt J. R., Neumann R. M., Oberhauser A. F., Polotsky A. A., Polotsky A. A., Polotsky A. A., Puchner E. M., Rayleigh L., Samori B., Schlierf M., Schrödinger E., Sinha S., Skvortsov A. M., Süzen M., Tatiana M. Birshtein, Williams M. C., Winkler R. G.   +29 more
core   +1 more source