Serum biomarkers, including nitric oxide metabolites (NOx), for prognosis of cardiovascular death and acute myocardial infarction in an ESSE-RF case-control cohort with 6.5-year follow up.

The present case-control study aimed to assess associations of routine and experimental biomarkers with risk for cardiovascular death and acute myocardial infarction (AMI) in a cohort recruited from the multicenter study "Cardiovascular Epidemiology in Russian Federation" (ESSE-RF) to identify experimental biomarkers potentially suitable for expanded evaluation. A total of 222 subjects included cardiovascular death (N = 48) and AMI cases (N = 63) during 6.5-year follow up and matched healthy controls. Seven routine and eight experimental biomarkers were assayed to analyze associations with outcomes using logistic and Cox proportional hazard regressions. Elevated levels of cardiac troponin I (cTnI), C-reactive protein (CRP), and nitric oxide metabolites (NOx) were independently associated (P < 0.001) with higher risk of cardiovascular death (estimated hazard ratio (eHR) = 1.83-3.74). Elevated levels of NOx and cTnI were independently (P < 0.001) associated with higher risk of nonfatal AMI (eHRs = 1.78-2.67). Elevated levels of angiopoietin-like protein 3 (ANGPTL3) were independently associated (P < 0.001) with lower risk of cardiovascular death (eHRs 0.09-0.16) and higher risk of nonfatal AMI (eHR = 2.07; P = 0.01). These results indicated that subsequent expanded validation should focus on predictive impact of cTnI, NOx, CRP, and ANGPTL3 to develop nationwide recommendations for individual stratification of patients with cardiovascular risks.

Assessment of performance of the general purpose polarizable force field QMPFF3 in condensed phase.

The recently introduced force field (FF) QMPFF3 is thoroughly validated in gas, liquid, and solid phases. For the first time, it is demonstrated that a physically well-grounded general purpose FF fitted exclusively to a comprehensive set of high level vacuum quantum mechanical data applied as it is to simulation of condensed phase provides high transferability for a wide range of chemical compounds. QMPFF3 demonstrates accuracy comparable with that of the FFs explicitly fitted to condensed phase data, but due to high transferability it is expected to be successful in simulating large molecular complexes.

Contribution of quantum molecular flexibility to the second virial coefficient of water vapor.

The contribution of essentially quantum internal molecular motions to the second virial coefficient B2 of water vapor is analyzed in the framework of the path integral approach. A general purpose ab initio polarizable force field QMPFF2 or a nonpolarizable three-site water model are used with oscillator and Morse valence potentials. It is demonstrated that the contribution may be significant but depends strongly on the form of the intramolecular potential. In the case of the more realistic stretching Morse potential, inclusion of quantum molecular flexibility into the simulation reduces the virial coefficient by 20%-40%. Also, the internal modes make a contribution to the difference in the virial coefficient for light and heavy water, which is opposite to that of the intermolecular motions, so that the net effect can even change the sign at higher temperatures.