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.
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
Hudson PS +3 more
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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
F. Huber +5 more
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Intramolecular Force Field of some Tetrahedral Molecules and Ions [PDF]
Zeitschrift für Naturforschung A, 1972 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. B. Srivastava +3 more
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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, G. Kellogg, P. Cozzini
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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 +4 more
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The Interplay of Inter- and Intramolecular Hydrogen Bonding in Ether Alcohols Related to n-Octanol [PDF]
Moleculesn-Octanol and related ether alcohols are studied via molecular dynamics (MD) simulations using the two classical all-atom force fields OPLS-AA and CHARMM. The ether alcohols studied possess one ether functionality separated by varying n carbon atoms from
Markus M. Hoffmann +2 more
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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
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Vibrational Assignments and Intramolecular Force Field of Trimethylaluminum [PDF]
Bulletin of the Chemical Society of Japan, 1965 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 ...
T. Ogawa, K. Hirota, T. Miyazawa
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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 Joop Roeters +5 more
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