Results 11 to 20 of about 91,814 (336)
Molecules, 2022 The behavior of biomolecules in crowded environments remains largely unknown due to the accuracy of simulation models and the limited experimental data for comparison.
Donglin Liu +3 more
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Nano Select, 2021 With the rapid development of polymer materials, the simultaneous acquisition of micro‐nano structure and mesoscopic mechanical properties from the material surface with the transverse resolution of nanoscale has become a hot spot in the research of ...
Shi Li +6 more
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Data scheme and data format for transferable force fields for molecular simulation
Scientific Data, 2023 A generalized data scheme for transferable classical force fields used in molecular simulations, i.e. molecular dynamics and Monte Carlo simulation, is presented. The data scheme is implemented in an SQL-based data format. The data scheme and data format
Gajanan Kanagalingam +3 more
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Nature Communications, 2020 Here, the authors use atomic force microscopy under ultra-high vacuum conditions to study intramolecular single electron transfer within a single molecule.
Jan Berger +10 more
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Development of an Electron-Atom Compton Scattering Apparatus Using a Picosecond Pulsed Electron Gun
Atoms, 2021 An apparatus has been developed for electron-atom Compton scattering experiments that can employ a pulsed laser and a picosecond pulsed electron beam in a pump-and-probe scheme. The design and technical details of the apparatus are described. Furthermore,
Yuichi Tachibana +3 more
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Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals [PDF]
, 2015 In traditional molecular mechanics force fields, intramolecular non-bonded interactions are modelled as intermolecular interactions, and the form of the torsion potential is based on the conformational profiles of small organic molecules.
Galek, P, Price, SL, Uzoh, OG
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Simulation of borosilicate glasses with non-constant force field molecular dynamics
Chimica Techno Acta, 2018 In this study the simulation of microscopical behavior of borosilicate glasses was conducted with non-constant force field molecular dynamics. The suggested model consists of classical pair potentials in the Buckingham form, long range Coulomb ...
Anton A. Raskovalov
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Intramolecular dynamics. I. Curvilinear normal modes, local modes, molecular anharmonic Hamiltonian, and application to benzene [PDF]
, 1991 The Hamiltonian based on curvilinear normal modes and local modes (CNLM) is discussed using Wilson's exact vibrational Hamiltonian as basis, the CNLM representation diagonalizing only the normal mode block of FG matrix in curvilinear internal coordinates.
Klippenstein, Stephen J. +2 more
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Pauli's Principle in Probe Microscopy [PDF]
, 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.
A Riss +47 more
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Quantum Zeno Suppression of Intramolecular Forces [PDF]
Physical Review Letters, 2017 We show that Born-Oppenheimer surfaces can intrinsically decohere, implying loss of coherence among constituent electronic basis states. We consider the example of interatomic forces due to resonant dipole-dipole interactions within a dimer of highly excited Rydberg atoms, embedded in an ultracold gas.
openaire +5 more sources