Linear response of a grafted semiflexible polymer to a uniform force field [PDF]
Physical Review E 70, 051806 (2004), 2004 We use the worm-like chain model to analytically calculate the linear response of a grafted semiflexible polymer to a uniform force field. The result is a function of the bending stiffness, the temperature, the total contour length, and the orientation of the field with respect to that of the grafted end.
Erwin Frey +5 more
arxiv +3 more sources
Molecular Dynamics Study of the Green Solvent Polyethylene Glycol with Water Impurities [PDF]
MoleculesPolyethylene glycol (PEG) is one of the environmentally benign solvent options for green chemistry. It readily absorbs water when exposed to the atmosphere.
Markus M. Hoffmann +6 more
doaj +2 more sources
Force field-inspired molecular representation learning for property prediction
Journal of Cheminformatics, 2023 Molecular representation learning is a crucial task to accelerate drug discovery and materials design. Graph neural networks (GNNs) have emerged as a promising approach to tackle this task.
Gao-Peng Ren +3 more
doaj +2 more sources
Comparing ANI-2x, ANI-1ccx neural networks, force field, and DFT methods for predicting conformational potential energy of organic molecules [PDF]
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
doaj +2 more sources
The Intramolecular Force Field and Normal Vibrations of Isotactic Polypropylene and Deuterated Derivatives [PDF]
Bulletin of the Chemical Society of Japan, 1964 Abstract The infrared active normal vibrations of isotactic polypropylene and its deuterated derivatives in the crystalline state have been treated. The modified Urey-Bradley-Shimanouchi force field has been used for the calculations. A total of 23 potential constants have been adjusted by the method of least squares with reference to a ...
Yoshiko Ideguchi, Tatsuo Miyazawa
openaire +3 more sources
Q-model of electrode reactions: altering force constants of intramolecular vibrations
Physical Chemistry Chemical Physics, 2018 Vibrational force constants of molecules can be altered in electrode reactions. A theory is formulated accounting for such effects in terms of non-parabolic free energy surfaces.
Dmitry V. Matyushov, Marshall D. Newton
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Room-temperature selective cyclodehydrogenation on Au(111) via radical addition of open-shell resonance structures [PDF]
Nature CommunicationsCyclodehydrogenation is an important ring-formation reaction that can directly produce planar-conjugated carbon-based nanomaterials from nonplanar molecules. However, inherently high C–H bond energy necessitates a high temperature during dehydrogenation,
Deng-Yuan Li +9 more
doaj +2 more sources
The Journal of Organic Chemistry, 2010 Despite the well-established importance of intermolecular cation-pi interactions in molecular recognition, intramolecular cation-pi interactions have been less studied. Here we describe how the simultaneous presence of an aromatic ring at the 5'-position of an inosine derivative and a positively charged imidazolium ring in the purine base drive the ...
Leire Aguado +7 more
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Erratum: Intramolecular-force-constant model for
Physical Review B (Condensed Matter), 1993 Jack L. Feldman +4 more
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Developing accurate intramolecular force fields for conjugated systems through explicit coupling terms [PDF]
Theoretical Chemistry accounts, 2018 Javier Cerezo +2 more
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