Results 11 to 20 of about 2,359,470 (362)

Intramolecular Force Mapping at Room Temperature. [PDF]

ACS Nano, 2023
Acquisition of dense, three-dimensional, force fields with intramolecular resolution via noncontact atomic force microscopy (NC-AFM) has yielded enormous progress in our ability to characterize molecular and two-dimensional materials at the atomic scale. To date, intramolecular force mapping has been performed exclusively at cryogenic temperatures, due
Brown T, Blowey PJ, Henry J, Sweetman A.
europepmc   +6 more sources

Accelerating QM/MM Free Energy Computations via Intramolecular Force Matching. [PDF]

J Chem Theory Comput, 2018
The calculation of free energy differences between levels of theory has numerous potential pitfalls. Chief among them is the lack of overlap, i.e., ensembles generated at one level of theory (e.g., "low") not being good approximations of ensembles at the other (e.g., "high"). Numerous strategies have been devised to mitigate this issue.
Hudson PS, Boresch S, Rogers DM, Woodcock HL.   +3 more
europepmc   +8 more sources

Intramolecular Force Contrast and Dynamic Current-Distance Measurements at Room Temperature [PDF]

Physical Review Letters, 2015
Scanning probe microscopy can be used to probe the internal atomic structure of flat organic molecules. This technique requires an unreactive tip and has, until now, been demonstrated only at liquid helium and liquid nitrogen temperatures. We demonstrate intramolecular and intermolecular force contrast at room temperature on PTCDA molecules adsorbed on
Ferdinand Huber, Sonia Matencio, Alfred J. Weymouth, Carmen Ocal, Esther Barrena, Franz J. Gießibl   +5 more
semanticscholar   +5 more sources

Intramolecular Force Field of some Tetrahedral Molecules and Ions [PDF]

Zeitschrift für Naturforschung A, 1972
Abstract The orbital valence force field (OVFF), and the Urey-Bradley force field (UBFF) have been employed to calculate the force constants for six molecules and ions (AlCl4 -, AlBr4 -, AlI4 -, Til4 - , Os16O4 , and Os18O4).
B. Srivastava, A. K. Dublish, Animesh Pandey, A. K. Mithal   +3 more
semanticscholar   +4 more sources

Intramolecular Force Field of Some Tetrahedral Thio and Seleno Anions [PDF]

Zeitschrift für Naturforschung A, 1974
Abstract The orbital valence force field (OVFF) and the Urey- Bradley force field (UBFF) have been employed to evaluate the force constants of thio and seleno anions of VA, VB, VIB and VIIB group atoms of the periodic table. These constants were utilized to examine the relative strength of chemical bonds in isoelectronic sequences ...
Nitish K. Sanyal, Parvez Ahmad
semanticscholar   +4 more sources

From oncoproteins to spike proteins: the evaluation of intramolecular stability using hydropathic force field [PDF]

Journal of Computer-Aided Molecular Design, 2022
Evaluation of the intramolecular stability of proteins plays a key role in the comprehension of their biological behavior and mechanism of action.
Federica Agosta, Glen E. Kellogg, Pietro Cozzini   +2 more
semanticscholar   +4 more sources

Polymer Mechanochromism from Force-Tuned Excited-State Intramolecular Proton Transfer [PDF]

Journal of the American Chemical Society, 2022
Real-time monitoring of strain/stress in polymers is a big challenge to date. Herein, we for the first time report an ESIPT (excited-state intramolecular proton transfer)-based mechanochromic mechanophore (MM).
Huan Hu, Xin Cheng, Zhimin Ma, Rint P. Sijbesma, Zhiyong Ma   +4 more
openalex   +2 more sources

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

Macromolecules 44 (20), 8270 (2011), 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. Our analysis, like all previous analysis of this problem, shows that the globule behaves essentially ...
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
arxiv   +3 more sources

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

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   +4 more sources

Molecular Simulation of Caloric Properties of Fluids Modelled by Force Fields with Intramolecular Contributions: Application to Heat Capacities [PDF]

J. Chem. Phys. 147, 043508 (2016), 2017
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for systems composed of complex molecules whose force fields (FFs) are characterized by a combination of ...
William R. Smith, Jan Jirsák, Ivó Nezbeda, Weikai Qi   +3 more
arxiv   +3 more sources