The recently-developed high-level full-dimensional spin–orbit-corrected potential energy surfaces based on ManyHF-UCCSD(T)-F12a/cc-pVDZ-F12 + SOcorr(MRCI-F12+Q(5,3)/cc-pVDZ-F12) (cc-pVDZ-PP-F12 for the Br and I atoms) points reactions of HX (X = Br,...

The vaccinia virus protein, F12, has been suggested to play an important role in microtubule-based transport of intracellular enveloped virus (IEV). We found that GFP-F12 is recruited to IEV moving on microtubules but is released from virus particles when they switch to actin-based motility. In the absence of F12, although the majority of IEV remain close to their peri-nuclear site of assembly,...

We have optimized the lowest energy structures and calculated interaction energies for the CO(2)-Ar, CO(2)-N(2), CO(2)-CO, CO(2)-H(2)O, and CO(2)-NH(3) dimers with the recently developed explicitly correlated coupled cluster singles doubles and perturbative triples [CCSD(T)]-F12 methods and the associated VXZ-F12 (where X = D,T,Q) basis sets. For a given cardinal number, we find that results ob...

Analyzing genetic differences between closely related populations can be a powerful way to detect recent adaptation. The very large sample size of the UK Biobank is ideal for using population differentiation to detect selection and enables an analysis of the UK population structure at fine resolution. In this study, analyses of 113,851 UK Biobank samples showed that population structure in the ...

Vaccinia virus is the prototypical member of the family Poxviridae. Three morphologically distinct forms are produced during infection: intracellular mature virions (IMV), intracellular enveloped virions (IEV), and extracellular enveloped virions (EEV). Two viral proteins, F12 and A36, are found exclusively on IEV but not on IMV and EEV. Analysis of membranes from infected cells showed that F12...

The leading-order dispersion and exchange-dispersion terms in symmetry-adapted perturbation theory (SAPT), Edisp(20) Eexch-disp(20), suffer from slow convergence to the complete basis set limit. To alleviate this problem, explicitly correlated variants of these corrections, Edisp(20)-F12 Eexch-disp(20)-F12, have been proposed recently. However, original formalism (M., Kodrycka , J. Chem. Theory...