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Wyniki wyszukiwania dla: molecular-dynamics
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Dane BadawczeThe developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic...
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RS-REMD Protein-GAG Interaction Dataset in CHARMM36m
Dane BadawczeThe dataset includes input files, simulation parameters, and analysis scripts used in Repulsive Scaling Replica Exchange Molecular Dynamics (RS-REMD) simulations to study protein–glycosaminoglycan (GAG) interactions. In this study, the RS-REMD method was applied for molecular docking of GAGs and carbohydrates to selected protein targets. Molecular Mechanics...
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DNA G-quadruplex structures obtained through MD-based folding procedure
Dane BadawczeThe dataset contains structures of DNA G-quadruplexes (G4s), obtained through steered molecular dynamics simulations, for 128 oligonucleotides capable of forming 3- and 2-tetrad G4s. The general sequence of the oligonucleotides is GxTiGxTjGxTkGx, where x = 3 or 2 for 3- and 2-tetrad G4s, respectively, while i, j, and k vary independently from 1 to 4,...
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Autocorrelation function for the chosen effective potential of the diatomic silver anion
Dane BadawczeThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Non-adiabatic coupling elements between the diatomic silver anion and neutral silver dimer plus continuum electron
Dane BadawczeThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...