Molecular Mechanics Force Field for Platinum Coordination Complexes

Abstract

A molecular mechanics study of square planar Pt(II) coordination complexes is reported. Three new ligating atom types which are representative of the σ-donor ligands prevalent in Pt(II) coordination chemistryschloride, carboxylate oxygen, and amine nitrogensare developed to extend the MM2 force field. The newly derived MM force field accurately describes the geometry of both the inner and outer coordination sphere of Pt(II) complexes. Quick and efficient modeling is obtained despite simplifications used in constructing the force field, e.g., neglect of anharmonic corrections to the bond-stretching and angle-bending potentials. The simplifications used in construction of the force field allow accurate structural prediction in a timely manner using readily available software and hardware. Additionally, the new MM force field shows the ability to predict structures, in the absence of a starting guess of the geometry from X-ray crystallography, that are subsequently found to be in good agreement with experimental geometries.

A Molecular Study on Drug Delivery System Based on Carbon Nanotube Compared to Silicon Carbide Nanotube for Encapsulation of Platinum-Based Anticancer Drug

“… 14 , 28 Other parameters were taken from the DREIDING force field and used in MD simulations. The structure of carboplatin was obtained from our previous works, 22 , 29 and the parameters were identified from the literature and the GAFF; 30 , 31 additionally, the carboplatins’ partial charges using the RESP module of AMBER 12 were calculated. The desired structures were immersed in a periodic water box of octagonal shape with a minimal distance of 12 Å from the system surface.…”

Investigation of thermodynamic and structural properties of drug delivery system based on carbon nanotubes as a carboplatin drug carrier by molecular dynamics simulations

“…The parameters of the pristine and functionalized SWCNT were modeled using the AMBER99SB force field [42,43].The structure of carboplatin was obtained from the protein databank as PDB entry code QPT. For the carboplatin molecule, some parameters involving the platinum atom were identified from the literatures [44][45][46], and the other parameters from the general AMBER force field (GAFF) [47]. To obtain the carboplatins' partial charges, the following procedures were performed.…”

Hybrid molecular mechanics: For effective crystal field method for modeling potential energy surfaces of transition metal complexes

“…In this respect, a moderately successful use of trigonometric or double‐well potentials has been reported 2–5. A more radical and popular approach is the so‐called “points‐on‐a‐sphere” (POS) scheme 6–9. It suggests that the shape of coordination polyhedron is ultimately dictated by the ligand–ligand van der Waals interactions, thus eliminating the need in definition of idealized polyhedron and associated angular parameters.…”