Improving the path to obtain spectroscopic parameters for the PI3K-(Pt Complex) system: Theoretical evidences for using 195Pt NMR as a probe

Vol 2, 2023 - 165222
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Abstract

This work proposes a strategic path to obtain the chemical shifts in enzymatic and aqueous environments.
To develop a specific Force Field for the a platinum complex (PC) conjugated with AHBT.
In the selection of the best frames and residues, we achieved a decrease in the quantum calculations and computational cost.

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Institutions
  • 1 Universidade Federal de Lavras
Track
  • Molecular Dynamics
Keywords
Platinum Complex; Spectroscopic Probes; PI3K; NMR