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Lee, Jung-Goo,Jeong, Ho-Young,Lee, Ho-Sull Korean Chemical Society 2003 Bulletin of the Korean Chemical Society Vol.24 No.3
Coulson (ZINDO), Mulliken $(MP2/6-31G^*)$ and Natural $(MP2/6-31G^*)$ population analyses of several large molecules were performed by the Fragment Reassociation (FR) method. The agreement between the conventional ZINDO (or conventional MP2) and FR-ZINDO (or FR-MP2) charges of these molecules was excellent. The standard deviations of the FR-ZINDO net atomic charges from the conventional ZINDO net atomic charges were 0.0008 for $C_{10}H_{22}$ (32 atoms), 0.0012 for $NH_2-C_{16}O_2H_{28}-COOH$ (53 atoms), 0.0014 for $NH_3^+-C_{16}O_2H_{28}-COOH$ (54 atoms), 0.0017 for $NH_2-C_{16}O_2H_{28}-COO^-$ (52 atoms), 0.0019 for $NH_3^+-C_{16}O_2H_{28}-COO^-$ (53 atoms), 0.0024 for a conjugated model $(O=CH-(CH=CH)_{15}-C=O-(CH=CH)_{12}-CH=CH_2)$, 118 atoms), 0.0038 for aglycoristocetin $(C_{60}N_7O_{19}H_{52}^+$, 138 atoms), 0.0023 for a polypropylene model complexed with a zirconocene catalyst $(C_{68}H-{121}Zr^+$, 190 atoms) and 0.0013 for magainin $(C_{112}N_{29}O_{28}SH_{177}$, 347 atoms), respectively. The standard deviations of the FR-MP2 Mulliken (or Natural) partial atomic charges from the conventional ones were 0.0016 (or 0.0016) for $C_{10}H_{22}$, 0.0019 (or 0.0018) for $NH_2-C_{16}O_2H_{28}-COOH$ and 0.0033 (or 0.0023) for $NH_3^+-C_{16}O_2H_{28}-COO^-$, respectively. These errors were attributed to the shape of molecules, the choice of fragments and the degree of ionic characters of molecules as well as the choice of methods. The CPU time of aglycoristocetin, conjugated model, polypropylene model complexed with zirconocene and magainin computed by the FR-ZINDO method was respectively 2, 4, 6 and 21 times faster than that by the normal ZINDO method. The CPU time of $NH_2-C_{16}O_2H_{28}-COOH\;and\;NH_3^+-C_{16}O_2H_{28}-COO^-$ computed by the FR-MP2 method was, respectively, 6 and 20 times faster than that by the normal MP2 method. The largest molecule calculated by the FR-ZINDO method was B-DNA (766 atoms). These results will enable us to compute atomic charges of huge molecules near future.
지선하(Sun-Ha Jee),조인호(In-Ho Jo),윤지은(Ji-Eun Yun),박정용(Jung-Yong Park),설재웅(Jae-Woong Sull),오희철(Hee-Choul Ohrr),이상이(Sang-Vi Lee),윤유식(Yoo-Sik Yoon),Jonathan M Samet, 김일순(II-Soon Kim) 한국역학회 2005 Epidemiology and Health Vol.27 No.1
Objective : In Korea, male smoking prevalence is among the world's highest and mortality rates from smoking-caused cancers, particularly lung cancer, are escalating. This cohort study examined the effects of cigarette smoking on the risk of mortality from all causes, cancers and cardiovascular diseases(CVD), and characterized the relationship of the risk with the amount and duration of cigarette smoking. Method : A eleven-year prospective cohort study was carried out of on 1,207,592 Koreans, 30 to 95 years of age. The study population includes participants in a national insurance program, who completed a questionnaire on smoking and other risk factors. The main outcome measures were death from all causes, cancer and CVD, obtained through record linkage. At baseline, 482,997 men(60.0%) and 19,755(5.3%) women were current cigarette smokers. Results : In multivariate Cox proportional hazards models, controlling for age, alcohol drinking, exercise, and obesity, current smoking among men increased the risks of mortality from all cause death (relative risk[RR], 1.56; 95% confidence interval[CI], 1.52~1.59), all cancer (1.75, 1.68~1.82), and CVD(1.46, 1.38~1.55). Similar results were found for mortality among women. Smoking also increased the risks of mortality for cancer of the lung(4.60, 4.09~5.33) and other cancers, including larynx, bile duct, esophagus, liver, stomach, pancreas, bladder, and also leukemia. Current smoking among women increased the risk of lung cancer mortality(RR=2.83, 95% CI 2.38~3.36). Conclusion : In Korea, smoking is an independent risk factor for death from all causes, CVD and a number of major cancers. The findings affirm the need for aggressive tobacco control in Korea in order to minimize the epidemic of smoking-caused disease.