We have evaluated the performance of a set of widely used force fields by calculating the geometries and stabilization energies for a large collection of intermolecular complexes. These complexes are representative of a range of chemical and biological systems for which hydrogen bonding, electrostatic, and van der Waals interactions play important roles. Benchmark energies are taken from the hi...

Cell lines were generated by cotransfection of Vero cells with pSV2neo and a plasmid containing the herpes simplex virus type 1 (HSV-1) EcoRI D fragment (coordinates 0.086 to 0.194). One such cell line (S22) contained the genes for alkaline exonuclease and several uncharacterized functions. Three mutant isolates of HSV-1 strain KOS which grew on S22 cells but not on normal Vero cells were isola...

We present a comparative assessment of the accuracy of two different approaches for evaluating dispersion interactions: interatomic pairwise corrections and semiempirical meta-generalized-gradient-approximation (meta-GGA)-based functionals. This is achieved by employing conventional (semi)local and (screened-)hybrid functionals, as well as semiempirical hybrid and nonhybrid meta-GGA functionals...

1 Djukanovic R, Roche WR, Wilson JW, Beasley CRW, Twentyman op, Howarth PH, et al. Mucosal inflammation in asthma. Am Rev Respir Dis 1990; 142:434-57 2 Broide DH, Firestein CS. Endobronchial allergen challenge in asthma: demonstration of cellular source of granulocyte macrophage colony-stimulating factor by in situ hybridization. J Clin Invest 1991; 88:1048-53 3 Kay AB, “Helper” (CD4 +) T cells...

The ternary lanthanum sulfide selenide β -LaS1.86(1)Se0.14(1) was obtained by reaction of the elements in an NaCl flux. The new compound adopts the β -LnS2 structure type and crystallizes in the orthorhombic space group Pnma (no. 62) with lattice parameters of a = 814.77(1), b = 1638.46(1) and c = 413.88(1) pm. Raman lines indicate the presence of mixed (S1−ySey)2− dianions with y ≈ 0.14, besid...

This work aimed to evaluate density of associative diazotrophic bacteria populations in soil and grass root samples from heavy metal contaminated sites, and to characterize isolates from these populations, both, phenotypically (Zinc, Cadmium and NaCl tolerance in vitro, and protein profiles) and genotypically (16S rDNA sequencing), as compared to type strains of known diazotrophic species. Dens...

The performance of second-order symmetry-adapted perturbation theory (SAPT) calculations using Kohn-Sham (KS) orbitals is evaluated against benchmark results for intermolecular interactions. Unlike previous studies of this "SAPT(KS)" methodology, the present study uses non-empirically tuned long-range corrected (LRC) functionals for the monomers. The proper v xc (r)→0 asymptotic limit is achiev...

Basis set pairings for dual-basis calculations are presented for the aug-cc-pVXZ (X = D, T, Q) series of basis sets. Fidelity with single-basis results is assessed at the second-order Møller-Plesset perturbation theory (MP2) level within the resolution-of-the-identity (RI) approximation, using the S22 set of noncovalent interactions and a series of electron affinities from the G3 set. Root-mean...