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.
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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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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 +2 more
semanticscholar +4 more sources
Polymer Mechanochromism from Force-Tuned Excited-State Intramolecular Proton Transfer
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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Intramolecular Force Field of some Tetrahedral Molecules and Ions [PDF]
, 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. Srivastava +3 more
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Evidence for Intramolecular Antiparallel Beta-Sheet Structure in Alpha-Synuclein Fibrils from a Combination of Two-Dimensional Infrared Spectroscopy and Atomic Force Microscopy [PDF]
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
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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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Intramolecular Force Field of Some Tetrahedral Thio and Seleno Anions [PDF]
, 1974 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.
Nitish K. Sanyal, Parvez Ahmad
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Scientific ReportsIn this study, the conformational potential energy surfaces of Amylmetacresol, Benzocaine, Dopamine, Betazole, and Betahistine molecules were scanned and analyzed using the neural network architecture ANI-2 × and ANI-1ccx, the force field method OPLS ...
Mozafar Rezaee +2 more
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