Results 41 to 50 of about 2,359,470 (362)
Automatic Learning of Hydrogen-Bond Fixes in the AMBER RNA Force Field [PDF]
Journal of Chemical Theory and Computation, 2022 The capability of current force fields to reproduce RNA structural dynamics is limited. Several methods have been developed to take advantage of experimental data in order to enforce agreement with experiments. Here, we extend an existing framework which
Thorben Fröhlking +7 more
semanticscholar +1 more source
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
core +1 more source
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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Antibacterial Studying of Silver Nanoparticles Synthesized by Chemical Reduction Method Using Different Stabilized Concentrations [PDF]
Journal of Applied Sciences and Nanotechnology, 2022 Silver nanoparticles were prepared by the chemical reduction method. Silver nitrate was taken as a metal precursor and sodium borohydride as a reducing agent with polyvinyl alcohol (PVA) stabilizers of different concentrations, polyvinylpyrrolidone (PVP).
Zahraa Ghazi +3 more
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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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The Effect of Crystal Contact Forces on Protein Intramolecular Dynamics [PDF]
Biophysical Journal, 2015 Increasingly time resolved X-ray crystallography and solid state NMR have been employed to characterize dynamics. In the advent of X-ray free electron sources at Stanford (LCLS), and Hamburg (European XFEL) there is a strong push to extend time-resolved measurements.
Mengyang Xu +2 more
openaire +2 more sources
On the
Journal of Computational Chemistry, 2020 AbstractFFLUX is a biomolecular force field under construction, based on Quantum Chemical Topology (QCT) and machine learning (kriging), with a minimalistic and physically motivated design. A detailed analysis of the forces within the kriging models as treated in FFLUX is presented, taking as a test example a liquid water model.
Anton Konovalov +2 more
openaire +4 more sources
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.
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Frontiers in Chemistry, 2019 We theoretically investigate graphene layers, proposing them as membranes of subnanometer size suitable for CH4/N2 separation and gas uptake. The observed potential energy surfaces, representing the intermolecular interactions within the CH4/N2 gaseous ...
Jelle Vekeman +8 more
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Crystals, 2022 The structure, fundamental properties, and reactivity of chemical systems at various hierarchical levels of organization of matter is the paradigm of chemistry.
Alexander S. Novikov
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