Results 21 to 30 of about 2,359,470 (362)
Cooperative Dynamics in Unentangled Polymer Fluids [PDF]
, 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 quantitative agreement with computer simulation data.
A. Kolinski +11 more
arxiv +3 more sources
On the Helix-coil Transition in Alanine-based Polypeptides in Gas Phase [PDF]
J. Chem. Phys., 126 (2007) 204307, 2007 Using multicanonical simulations, the authors study the effect of charged end groups on helix formation in alanine based polypeptides. They confirm earlier reports that neutral polyalanine exhibits a pronounced helix-coil transition in gas phase simulations.
Hansmann, U. H. E., Nadler, W., Wei, Y.
arxiv +3 more sources
Characterization of Inter- and Intramolecular Interactions of Amyloid Fibrils by AFM-Based Single-Molecule Force Spectroscopy [PDF]
, 2016 Amyloids are fibrous protein aggregates defined by shared specific structural features. Abnormal accumulation of amyloid in organs leads to amyloidosis, which results in various neurodegenerative diseases.
Yinli Li +6 more
openalex +2 more sources
Tetrahedrality, hydrogen bonding and the density anomaly of the central force water model. A Monte Carlo study [PDF]
Condensed Matter Physics, 2021 Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model.
V. Ravnik +3 more
doaj +2 more sources
Nonlinear Elasticity of Single Collapsed Polyelectrolytes [PDF]
, 2004 Nonlinear elastic responses of short and stiff polyelectrolytes are investigated by dynamic simulations on a single molecule level. When a polyelectrolyte condensate undergoes a mechanical unfolding, two types of force-extension curves, i.e., a force plateau and a stick-release pattern, are observed depending on the strength of the electrostatic ...
C. G. Baumann +10 more
arxiv +3 more sources
Vibrational Assignments and Intramolecular Force Field of Trimethylaluminum [PDF]
Bulletin of the Chemical Society of Japan, 1965 Abstract A vacuum infrared cell for reactive or intermediate species has been devised by the use of polyethylene sheets as optical windows. The infrared spectra in the 4000–3100cm−1, 2500–1500 cm−1, 1250–750 cm−1 and 700–65 cm−1 regions can be measured with this liquid cell.
Tatsuo Miyazawa +2 more
openaire +3 more sources
Scientific Reports, 2017 The aggregation of the intrinsically disordered protein alpha-synuclein (αS) into amyloid fibrils is thought to play a central role in the pathology of Parkinson’s disease.
Steven J. Roeters +5 more
openalex +2 more sources
Pauli's Principle in Probe Microscopy [PDF]
arXiv, 2014 Exceptionally clear images of intramolecular structure can be attained in dynamic force microscopy through the combination of a passivated tip apex and operation in what has become known as the "Pauli exclusion regime" of the tip-sample interaction. We discuss, from an experimentalist's perspective, a number of aspects of the exclusion principle which ...
A Riss +47 more
arxiv +5 more sources
Journal of Physical Chemistry B, 2018 The SAFT-γ Mie group-contribution equation of state [ Papaioannou J. Chem. Phys. 2014 , 140 , 054107 ] is used to develop a transferable coarse-grained (CG) force-field suitable for the molecular simulation of linear alkanes.
Sadia Rahman +8 more
openalex +2 more sources
Intramolecular coupling of terminal alkynes by atom manipulation [PDF]
Angewandte Chemie, 2020 Glaser-like coupling of terminal alkynes by thermal activation is extensively used in on-surface chemistry. Here we demonstrate an intramolecular version of this reaction performed by atom manipulation. We used voltage pulses from the tip to trigger a Glaser-like coupling between terminal alkyne carbons within a custom synthesized precursor molecule ...
F. Albrecht +6 more
arxiv +3 more sources