M., Parameterization of Highly Charged Metal Ions Using the 12-6-4 LJ-Type Nonbonded Model in Explicit Water. J. Phys. Chem. B 2015, 119, 883-895.Li, P.; Song, L. F.; Merz, K. M. Parameterization of Highly Charged Metal Ions Using the 12-6-4 Lj-Type Nonbonded Model in ...
Parameterization of highly charged metal ions using the 12-6-4 LJ-type nonbonded model in explicit water J. Phys. Chem. B, 119 (2015), pp. 883-895, 10.1021/jp505875v View in ScopusGoogle Scholar [116] P. Kantakevičius, C. Mathiah, L.O. Johannissen, S. Hay Chelator-based par...
Also, a non-bonded Thole interaction radius of 5 Å together with a Drude hard wall option were considered. Initially, 10000 minimisation steps were done to avoid atomic clashes followed by a 1 ns equilibration run by using the Langevin thermostat with a damping coefficient of 5 ps...
Another strategy is to represent an ion by distributing electrostatic and Lennard-Jones (LJ) interactions on multiple sites, which can introduce a much larger parameter space and therefore make the ion model more tailorable24,25,26. Unfortunately, none of the existing Ca2+ models in the non-...
Feng LJ, Yang HY, Wang FH (2011) Experimental and theoretical studies for corrosion inhibition of carbon steel by imidazoline derivative in 5% NaCl saturated Ca(OH)(2) solution. Electrochim Acta 58:427–436 Article Google Scholar Chen YM, Orazem ME (2016) Impedance analysis of ASTM A416 te...
Representation of pARTs in other model organisms We also used PSI-BLAST to screen the protein database for recognizable pART family members in other organisms using as queries the amino acid sequences of catalytic domains of each of the 17 human pARTs (Figure 9). The order in which PSI-BLAST...
A properly designed prodrug carrier should satisfy several requirements, including the following: the prodrug should be inactive or less active than the parent drug; typically, the drug is covalently bonded to the carrier, and the bond between the drug and carrier must be broken in vivo; both ...
Representation of pARTs in other model organisms We also used PSI-BLAST to screen the protein database for recognizable pART family members in other organisms using as queries the amino acid sequences of catalytic domains of each of the 17 human pARTs (Figure 9). The order in which PSI-BLAST...
Tobacco smoke (TS) contains highly reactive oxygen species (such as hydrogen peroxide, peroxynitrite, etc), which cause oxidative damage in vascular tissue and may exacerbate inflammatory events leading to the blood-brain barrier damage (BBBD) which acco
You are now missing the bonded_test_inline resulting in neigh_flag always being 0. Consider this change: real*4 :: dr2(2056) ! same size as pptr_cache ... !dir$ simd do k = 1,ncache dx = x1-x_cache(k) dy = y1-y_cache(k) dz = z1-z_cache(k) dx = dx-box*nint(dx...