Medea Vasp Download
Abstract: Aquation free energy profiles of neutral cisplatin and cationicmonofunctional derivatives, including triaminochloroplatinum(II) andcis-diammine(pyridine)chloroplatinum(II), were computed using state of the artthermodynamic integration, for which temperature and solvent were accounted forexplicitly using density functional theory based canonical molecular dynamics(DFT-MD). For all the systems the 'inverse-hydration' where the metal centeracts as an acceptor of hydrogen bond has been observed. This has motivated toconsider the inversely bonded solvent molecule in the definition of thereaction coordinate required to initiate the constrained DFT-MD trajectories.We found that there exists little difference in free enthalpies of activations,such that these platinum-based anticancer drugs are likely to behave the sameway in aqueous media. Detailed analysis of the microsolvation structure of thesquare-planar complexes, along with the key steps of the aquation mechanism arediscussed.
Submission history
From: Lionel Truflandier [view email][v1]
Medea Vasp Download Free
Tue, 3 Mar 2020 10:07:52 UTC (5,157 KB)
VASP 4.6; VASP 5.2.2: Release note; VASP 5.2: Manual updates. VASP an introduction. Outline of the structure of the program; Tutorial, first steps. The installation of VASP. How to obtain the VASP package; Installation of VASP; Compiling and maintaining VASP; Updating VASP; Pre-compiler flags overview, parallel version and Gamma point. Medea Vasp Download Posted on by admin Electronic structure calculations have become a powerful foundation for computational materials engineering. The MedeA Interface Builder helps to identify and build twist grain boundaries as well as coherent, and/or semi-coherent interfaces. It produces periodic, commensurate cells, which may be used as direct input for MedeA’s compute work flows, engaging VASP, LAMMPS, or any.
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