Results 31 to 40 of about 93,580 (281)

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

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

Molecular Force Fields with Gradient-Domain Machine Learning: Construction and Application to Dynamics of Small Molecules with Coupled Cluster Forces [PDF]

, 2019
We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci. Adv. 3, e1603015 (
Chmiela, Stefan, Müller, Klaus-Robert, Poltavsky, Igor, Sauceda, Huziel E., Tkatchenko, Alexandre   +4 more
core   +2 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

Simulation of Intramolecular Hydrogen Bond Dynamics in Manzamine A as a Sensitive Test for Charge Distribution Quality

Natural Product Communications, 2012
Subtle balance of inter- and intramolecular hydrogen bond strength in aqueous solutions often governs the structure and dynamics of molecular species used as potential drugs and in supramolecular applications.
Dmitry A. Shulga, Dmitry I. Osolodkin, Vladimir A. Palyulin, Nikolay S. Zefirov   +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

Chirality Changes in Carbon Nanotubes Studied with Near-Field Raman Spectroscopy [PDF]

, 2007
We report on the direct visualization of chirality changes in carbon nanotubes by mapping local changes in resonant RBM phonon frequencies with an optical resolution of 40 nm using near-field Raman spectroscopy.
Anderson, Neil, Hartschuh, Achim, Novotny, Lukas   +2 more
core   +2 more sources

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

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

Cooperative Dynamics in Unentangled Polymer Fluids

, 2001
We present a Generalized Langevin Equation for the dynamics of interacting semiflexible polymer chains, undergoing slow cooperative dynamics. The calculated Gaussian intermolecular center-of-mass and monomer potentials, wich enter the GLE, are in ...
A. Kolinski, F. J. Vesely, J. P. Hansen, K. Kremer, K. S. Schweizer, K. S. Schweizer, M. Bixon, M. Doi, M. Guenza, M. Guenza, P. J. Flory, P.-G. de Gennes   +11 more
core   +1 more source