Molecular dynamics simulations of ortho-carborane nano-diamond storage within the nonpolar channel cavities of a right-handed coiled-coil tetrabrachion nanotube.

Molecular dynamics simulations have been performed on a complex in which clusters of boron in the form of molecules of the nanodiamond ortho-carborane ( C 2 B 10 H 12 ) have been inserted into the four large nonpolar cavities of a nanotube of the right-handed coiled-coil ( R H C C ) t e t r a b r a c h i o n . The techniques of multi-configurational thermodynamic integration, steered molecular dynamics and umbrella sampling have been combined to investigate the energetics of storage of ortho-carborane in the cavities and to map out the free energy landscape of the RHCC - t e t r a b r a c h i o n - o r t h o - c a r b o r a n e complex along the central channel and along directions transverse to the central channel. The purpose of the study was to explore potential pathways for the diffusion of ortho-carborane between the cavities and the solvent and to assess the stability of the complex as a possible drug delivery system for boron neutron capture therapy (BNCT). The investigation reveals a complex free energy landscape with a multitude of peaks and valleys, all of which can be related to specific architectural elements of the RHCC - n a n o t u b e , and the activation barriers for ortho-carborane capture and release support the requirements for rapid cargo uptake coupled with tight binding to the cavities. Crown Copyright © 2021 Published by Elsevier B.V. on behalf of Research Network of Computational and Structural Biotechnology.

Citation

C Harder-Viddal, F Heide, R M Roshko, J Stetefeld. Molecular dynamics simulations of ortho-carborane nano-diamond storage within the nonpolar channel cavities of a right-handed coiled-coil tetrabrachion nanotube. Computational and structural biotechnology journal. 2021;19:3531-3541

PMID: 34194676

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