Rational design of a disulfide bridge increases the thermostability of microbial transglutaminase.

Microbial transglutaminase (MTG) has numerous industrial applications in the food and pharmaceutical sectors. Unfortunately, the thermostability of MTG is too low to tolerate the desired conditions used in many of these commercial processes. In a previous study, we used protein engineering to improve the thermostability of MTG. Specifically, we generated a T7C/E58C mutant of MTG from Streptomyces mobaraensis that displayed enhanced resistance to thermal inactivation. In this study, a rational structure-based approach was adopted to introduce a disulfide bridge to further increase the thermostability of MTG. In all, four new mutants, each containing a novel disulfide bond, were engineered. Of these four mutants, D3C/G283C showed the most promising thermostability with a significantly higher ∆T50 (defined as the temperature of incubation at which 50% of the initial activity remains) of + 9 °C by comparison to wild-type MTG. Indeed, D3C/G283C combined enhanced thermostability with a 2.1-fold increased half-life at 65 °C compared with the wild-type enzyme. By structure-based rational design, we were able to create an MTG variant which might be useful for expanding the scope of application in food. KEY POINTS: • Microbial transglutaminase (MTG) is an enzyme used in many food applications • The applicability of MTG to various industrial processes other than the food sector is being investigated • Improvement of thermostability was confirmed for the disulfide bridge mutant D3C/G283C.

Study on Phenanthroline Carboxamide for Lanthanide Separation: Influence of Amide Substituents.

Phenanthroline carboxamide compounds are promising for lanthanide intra-series separation. This paper presents a study on the effect of structure modification of phenanthroline carboxamides on the extraction of the whole lanthanide series. The study consists of theoretical calculations, extraction experiments of the 14 stable lanthanides, and extended X-ray absorption fine structure (EXAFS) analyses of Nd and Dy complexes. Tridentate monocarboxamides and tetradentate dicarboxamides show different trends in series extraction, although both preferentially extract the light lanthanides. The amide substituents, although not directly coordinating the metal ions, were also found to impact the distribution ratio, most probably due to a modification in the internal polarity of the molecules. This latter effect, if extrapolated to other nitrogen-based ligands such as pyridines or triazines, can be used to further fine-tune extractants for a process improvement.

Effect of introducing a disulfide bridge on the thermostability of microbial transglutaminase from Streptomyces mobaraensis.

Microbial transglutaminase (MTG) has been used extensively in academic research and the food industry through cross-linking or posttranslational modification of proteins. In our previous paper, the activity-increased MTG mutants were obtained by means of rational mutagenesis and random mutagenesis coupled with the newly developed screening system. In addition, the improvement of heat resistance of MTG is needed to expand further its industrial applications. Here, a structure-based rational enzyme engineering approach was applied to improve the thermostability of MTG by introducing an artificial disulfide bridge. As a result of narrowing down candidates using a rational approach, we successfully engineered a disulfide bridge into the N-terminal region of MTG by substituting Thr-7 and Glu-58 with cysteine. The T7C/E58C mutant was observed to have a de novo disulfide bridge and showed an increased melting temperature (Tm value) of 4.3 °C with retained enzymatic activity. To address the benefit-gained reason, we focused on the Cß temperature factor of the amino-acid residues that might form a disulfide bridge in MTG. Introducing the disulfide bridge had no remarkable effect on the mutant aiming to stabilize the high temperature factor. On the other hand, the mutation was effective on the relatively stable region. The introduction of a disulfide bridge may therefore be effective to stabilize further the relatively stable part. This finding is considered to be useful for the rational design of mutants aiming at heat resistance of proteins.Key Points• Microbial transglutaminase (MTG) is used as a binder in the food industry.• MTG has the potential for use in the manufacturing of various commercial materials.• Enhanced thermostability was observed for the disulfide bridge mutant, T7C/G58C.

Light rhythmic exercise with dietary milk fat globule membrane improves physical fitness in an elderly Japanese population: a double-blind randomized placebo-controlled trial.

This study aimed to investigate the efficacy of home-based, light gymnastic exercise plus dietary milk fat globule membrane (MFGM) intake on physical fitness of an elderly Japanese sample in a pilot, double-blind, randomized, placebo-controlled trial. Seventy-one subjects (male, n = 13; female, n = 58) were randomly assigned into two groups: placebo (n = 35 [male, n = 6; female, n = 29]) and MFGM group (n = 36 [male, n = 7; female, n = 29]). The intervention was eight weeks. Subjects ingested either MFGM (1 g/day) or placebo tablets daily and engaged in an exercise program daily. Physical function tests were performed at baseline and after four and eight weeks. Foot tapping and open-close stepping scores significantly increased from baseline to eight weeks in the MFGM group. Study results suggest daily MFGM ingestion might further enhance the effects of light-intensity exercise in healthy elderly people.

Sociodemographic and physical predictors of non-participation in community based physical checkup among older neighbors: a case-control study from the Kyoto-Kameoka longitudinal study, Japan.

BACKGROUND: It is difficult to obtain detailed information on non-participants in physical and health examination checkups in community-based epidemiological studies. We investigated the characteristics of non-participants in a physical and health examination checkup for older adults in a nested study from the Japanese Kyoto-Kameoka Longitudinal Study. METHODS: We approached a total of 4831 people aged ≥65 years in 10 randomly selected intervention regions. Participants responded to a mail-based population survey on needs in the sphere of daily life to encourage participation in a free face-to-face physical checkup examination; 1463 participants (706 men, 757 women) participated in the physical checkup. A multiple logistic regression model was performed to investigate the adjusted odds ratios (aOR) of non-participation based on sociodemographic status apart from psychological and physiological frailty as assessed by the validated Kihon Checklist. RESULTS: There was a significant, inverse relationship between non-participation and frequently spending time alone among individuals who lived with someone or other family structure (aOR = 0.53, standard error [SE] 0.08 in men, aOR = 0.66, SE 0.09 in women). Very elderly (over 80 years old) women, poorer health consciousness and current smoking in both sexes and poor self-rated health in men, were significantly related to higher non-participation rates. In both sexes, individuals who did not participate in community activities were significantly more likely to be non-participants than individuals who did (aOR = 1.94, SE 0.23 in men, aOR = 3.29, SE 0.39 in women). Having low IADL and physical functioning scores were also associated with higher rates of non-participation. CONCLUSION: Health consciousness and lack of community activity participation were predictors of non-participation in a physical checkup examination among older adults. In addition, lower IADL and physical functioning/strength were also predictors of non-participation. On the contrary, older inhabitants living with someone tended to participate in the physical checkup examination for social interchange when they were frequently alone in the household. This study suggests the importance of considering aging especially for women and poor sociodemographic background and physical frailty for both sexes so that older people can access health programs without difficulty. TRIAL REGISTRATION: UMIN000008105 . Registered 26 April 2012. Retrospectively registered.

Validity of a triaxial accelerometer and simplified physical activity record in older adults aged 64-96 years: a doubly labeled water study.

BACKGROUND: The aim was to examine the validity of a triaxial accelerometer (ACCTRI) and a simplified physical activity record (sPAR) in estimating total energy expenditure (TEE) and physical activity level (PAL) in older adults with the doubly labeled water (DLW) method. METHODS: A total of 44 Japanese elderly individuals (64-96 years), of which 28 were community-dwelling healthy adults with or without sporting habits (S or NS group) and 16 were care home residents with frailty (F group), were included in the study. Basal metabolic rate (BMR) was measured by indirect calorimetry, TEE was obtained by the DLW method, and PAL was calculated as TEE/BMR. Daily step count was monitored by a pedometer (Lifecorder). The 24-h average metabolic equivalent was assessed by ACCTRI and sPAR. RESULTS: The TEEDLW in men was 2704 ± 353, 2308 ± 442, and 1795 ± 338 kcal d-1, and that in women was 2260 ± 208, 1922 ± 285, and 1421 ± 274 kcal d-1 for the S, NS, and F groups, respectively. ACCTRI and sPAR systematically underestimated actual TEE (- 14.2 ± 11.6 and - 15.3 ± 12.3% for ACCTRI and sPAR, respectively). After diet-induced thermogenesis was taken into account for ACCTRI and sPAR, TEEDLW was significantly correlated with TEEACCTRI (R2 = 0.714) and TEEsPAR (R2 = 0.668). PALDLW was also significantly correlated with PALACCTRI (R2 = 0.438) and PALsPAR (R2 = 0.402). CONCLUSIONS: Age, living conditions, frailty, and sporting habits contribute to TEE and PAL in the elderly population. ACCTRI and sPAR underestimated TEE and PAL, and adequate corrections are required. The corrected ACCTRI and sPAR are both useful tools to estimate TEE and PAL.

Protein 19F-labeling using transglutaminase for the NMR study of intermolecular interactions.

The preparation of stable isotope-labeled proteins is important for NMR studies, however, it is often hampered in the case of eukaryotic proteins which are not readily expressed in Escherichia coli. Such proteins are often conveniently investigated following post-expression chemical isotope tagging. Enzymatic 15N-labeling of glutamine side chains using transglutaminase (TGase) has been applied to several proteins for NMR studies. 19F-labeling is useful for interaction studies due to its high NMR sensitivity and susceptibility. Here, 19F-labeling of glutamine side chains using TGase and 2,2,2-trifluoroethylamine hydrochloride was established for use in an NMR study. This enzymatic 19F-labeling readily provided NMR detection of protein-drug and protein-protein interactions with complexes of about 100 kDa since the surface residues provided a good substrate for TGase. The 19F-labeling method was 3.5-fold more sensitive than 15N-labeling, and could be combined with other chemical modification techniques such as lysine 13C-methylation. 13C-dimethylated-19F-labeled FKBP12 provided more accurate information concerning the FK506 binding site.

Characterization of feedback-resistant mevalonate kinases from the methanogenic archaeons Methanosaeta concilii and Methanocella paludicola.

The inhibition of mevalonate kinase (MVK) by downstream metabolites is an important mechanism in the regulation of isoprenoid production in a broad range of organisms. The first feedback-resistant MVK was previously discovered in the methanogenic archaeon Methanosarcinamazei. Here, we report the cloning, expression, purification, kinetic characterization and inhibition analysis of MVKs from two other methanogens, Methanosaetaconcilii and Methanocellapaludicola. Similar to the M. mazei MVK, these enzymes were not inhibited by diphosphomevalonate (DPM), dimethylallyl diphosphate (DMAPP), isopentenyldiphosphate (IPP), geranylpyrophosphate (GPP) or farnesylpyrophosphate (FPP). However, they exhibited significantly higher affinity to mevalonate and higher catalytic efficiency than the previously characterized enzyme.

Formal [3+2] Cycloaddition of Nitrosoallenes with Carbonyl and Nitrile Compounds to Form Functional Cyclic Nitrones.

The synthesis of functional cyclic nitrones via [3+2] cycloadditions of allenamide-derived nitrosoallenes with carbonyl/nitrile compounds, including ketones, esters, and nitriles, is presented herein. Rapid carbon-carbon, carbon-oxygen, and carbon-nitrogen bond formations were achieved with in situ prepared nitrosoallenes, and densely substituted oxacyclic and carbocyclic nitrones containing tetrasubstituted carbon centers were successfully synthesized. The spirocyclic nitrone products synthesized from cyclic dicarbonyl compounds underwent the unique skeletal rearrangements to cyclic α-ketonitrones.

Synthesis of α-Substituted Enoximes with Nucleophiles via Nitrosoallenes.

This paper reports nitrosoallene-mediated synthesis of α-substituted enoximes. Nucleophilic substitution of nitrosoallenes, a novel chemical species prepared from allenyl N-hydroxysulfonamides, afforded α-functionalized enoximes. Introduction of various nucleophiles proceeded smoothly to form C-N, C-O, C-S, C-F, and C-C bonds in the presence of azodicarboxylates.

[Fall risk factors and sex differences among community-dwelling elderly individuals in Japan. A Kameoka study].

OBJECTIVES: Although factors associated with falls might differ between men and women, no large-scale studies were conducted to examine the sex difference of risk factors for falls in Japanese elderly. The purpose of this study was to examine fall risk factors and sex differences among community-dwelling elderly individuals using a complete survey of the geriatric population in Kameoka city. METHODS: A self-administered questionnaire survey was conducted with 18,231 community-dwelling elderly individuals aged 65 years or over in Kameoka city, Kyoto Prefecture, between July and August 2011, excluding people who were publicly certified with a long-term care need of grade 3 or higher. The questionnaire was individually distributed and collected via mail. Out of 12,159 responders (recovery rate of 72.2%), we analyzed the data of 12,054 elderly individuals who were not certified as having long-term care needs. The questionnaire was composed of basic attributes, a simple screening test for fall risk, the Kihon Check List with 25 items, and the Tokyo Metropolitan Institute of Gerontology (TMIG) index of competence with 13 items. These items were grouped into nine factors: motor function, malnutrition, oral function, houseboundness, forgetfulness, depression, Instrumental Activity of Daily Living (IADL), intellectual activities, and social role. RESULTS: Of all the respondents, 20.8% experienced falls within the last year, and 26.6% were classified as having high fall risk. Fall risk increased with age in both sexes, and risk in all age groups was higher for women than for men. All factors were significantly associated with fall risk in both sexes. After controlling for these factors, a significant relationship was found between fall risk and motor function, malnutrition, oral function, forgetfulness, depression, and IADL in men and motor function, oral function, forgetfulness, depression, and IADL in women. The deterioration of motor function was associated with three-times-higher risk than non-deterioration of motor function. In addition, significant interaction was found in sex×malnutrition, oral function, IADL, and intellectual activities; malnutrition and low oral function were stronger factors in men than in women; and IADL and intellectual activities were stronger factors in women than in men. CONCLUSION: One in five community-dwelling independent elderly individuals experienced falls in the last year, and one in four had high fall risk. We found a significant relationship between fall risk and the nine factors, particularly deterioration of motor function in both sexes. Sex difference was observed for fall risk factors; therefore, a sex-specific support policy for fall prevention is necessary.

Thigh muscle thickness on ultrasonography for diagnosing sarcopenia: The Kyoto-Kameoka study.

AIM: The Asian Working Group for Sarcopenia 2019 consensus reported that evidence for the diagnosis of sarcopenia based on ultrasonography findings is lacking. The revised European Working Group on Sarcopenia in Older People consensus stated that ultrasonography is reliable and valid for assessing muscle size in older adults. The present study aimed to determine the predictive accuracy of ultrasonography for sarcopenia in older adults in Japan. METHODS: A total of 1229 participants aged 65-91 years were included in this cross-sectional study. The thickness of the anterior compartment of the right thigh was assessed using B-mode ultrasonography. The measurement position was at the midpoint of the thigh. In addition, the grip strength, gait speed, Five-Time Sit-to-Stand Test, Short Physical Performance Battery score and skeletal muscle mass index were evaluated. Sarcopenia was diagnosed based on the Asian Working Group for Sarcopenia 2019 algorithm. We calculated the area under the receiver operating characteristic curve. RESULTS: The area under the receiver operating characteristic curves (95% confidence intervals) and cutoff values for the thigh muscle thickness in sarcopenia were 0.901 (0.856-0.946) and 4.0 cm in men, respectively, and 0.923 (0.851-0.995) and 3.1 cm in women, respectively. The area under the receiver operating characteristic curve for each subdomain of sarcopenia, such as grip strength and gait speed, ranged from 0.618 to 0.872. CONCLUSIONS: In the present study, the suggested cutoff mid-thigh muscle thicknesses on ultrasonography for predicting sarcopenia were 4.0 cm in men and 3.1 cm in women. Geriatr Gerontol Int 2024; 24: 156-161.

Oral frailty is associated with mortality independently of physical and psychological frailty among older adults.

BACKGROUND: Although oral frailty is independently associated with an increased risk of mortality, evidence for the usefulness of screening tools for oral frailty is less than that for physical frailty screening tools. We aimed to investigate the relationship between oral frailty and mortality in older adults. METHODS: This prospective cohort study included 11,374 adults aged ≥65 years, who provided valid responses to a baseline mail survey questionnaire from the Kyoto-Kameoka study. Oral frailty status was evaluated using the Oral Frailty Index-8 (range, 0 [best] to 10 [worst]). Participants were classified into four categories according to the Oral Frailty Index-8: robust (score, 0-2), oral pre-frailty (score, 3), oral frailty (score, 4-6), and oral severe frailty (score ≥ 7). Physical and psychological frailty were evaluated using the validated frailty-screening index and defined as a score of ≥3 out of a possible 5 points. Mortality data were collected from 30 July 2011 to 30 November 2016. Hazard ratios (HR) for all-cause mortality were calculated using a multivariable Cox proportional hazards model. RESULTS: During the 5.3-year median follow-up period (57,157 person-years), 1184 deaths were recorded. After adjusting for confounders, including physical and psychological frailty, medical history, and lifestyle, in comparison with a robust oral status, oral pre-frailty (HR, 1.29; 95 % confidence interval [CI], 1.02-1.63), oral frailty (HR, 1.22; 95 % CI, 1.01-1.48), and oral severe frailty (HR, 1.43; 95 % CI, 1.16-1.76) were associated with higher HRs of mortality (p for trend = 0.002). CONCLUSION: Oral frailty is associated with mortality independent of physical and psychological frailty in older adults. The Oral Frailty Index-8 may be useful for identifying individuals at high risk of mortality.

Molecular geochemistry of radium: A key to understanding cation adsorption reaction on clay minerals.

Adsorption reactions of various cations on clay minerals have different effects on their environmental behaviors depending on the molecular-scale adsorption structure. Some cations form outer-sphere complexes via hydration, while others create inner-sphere complexes through dehydration. This preference dictates their environmental impact. However, the factors controlling these complex formations remain unclear. Furthermore, research on the adsorption preferences of radium (Ra) is lacking. Thus, this study conducted the first EXAFS study of Ra2+ adsorbed on clay minerals and showed that Ra2+ forms inner-sphere complexes on vermiculite, which can be surprising because Ra2+ is a divalent cation and prefers to be hydrated. In order to investigate the factors controlling the complex formations, this study conducted systematic EXAFS measurements and DFT calculations for alkali and alkaline earth metal cations. The results showed the importance of the size-matching effect between the adsorbed cation and the cavity of the tetrahedral sheets and that the complex formation can be estimated by the combination of the ionic radius and hydration enthalpy of the adsorbed cation. Furthermore, this study also analyzed environmental core samples. Their results showed the fixation of Ra2+ by clay minerals and the controlling factors can effectively predict cation environmental behavior.

Association between lifestyle and physical activity level in the elderly: a study using doubly labeled water and simplified physical activity record.

PURPOSE: Physical activity level (PAL) is associated with all-cause mortality in the elderly. However, few studies have attempted to clarify the relationship between lifestyle and PAL in the elderly. This study aimed to examine the determinants of PAL in the elderly in terms of behavioral patterns and exercise intensity, and to validate the simplified physical activity record (sPAR). METHODS: Thirty healthy, elderly individuals, aged 64-87 years, participated in the study. Total energy expenditure (TEEDLW), physical activity energy expenditure (PAEEDLW), and PAL (PALDLW) were calculated based on doubly labeled water (DLW) and measured basal metabolic rate. Physical activity was recorded using the sPAR. RESULTS: PALDLW was significantly correlated with PAL estimated by sPAR (r = 0.588, P < 0.001). Good agreement was observed between TEEDLW (1,860 ± 373 kcal/day) and TEE estimated by sPAR (1,854 ± 377 kcal/day) (r = 0.825, P < 0.001). Good agreement was also observed between PAEEDLW (552 ± 242 kcal/day) and PAEE estimated by sPAR (562 ± 240 kcal/day) (r = 0.666, P < 0.001). The high PALDLW group had significantly shorter durations of 'sleeping time and rest periods' and 'daily life sedentary activities', and significantly longer durations of 'bicycling with moderate speed', 'housekeeping with standing', 'gymnastics, tai chi, stretching' and "swimming, hill climbing, fast jogging" than the low PAL group (P < 0.05). CONCLUSIONS: The sPAR provides valid estimates of TEE and PAEE in the healthy elderly. The results suggest that engaging in housekeeping or sports activities for longer and being less sedentary may increase PALDLW in healthy elderly individuals.

A back hydrogen exchange procedure via the acid-unfolded state for a large protein.

A deuterated protein sample is required for nuclear magnetic resonance (NMR) measurements of a large protein because severe signal broadenings occur because of the high molecular weight. The deuterated sample expressed in (2)H(2)O should subsequently be subjected to a back hydrogen exchange at amide groups. To perform the back exchange, the protein molecule is unfolded or destabilized so that internal residues become accessible to the solvent. However, the refolding yield from the destabilized or unfolded state of a large protein is usually low, leading to a dilemma in NMR measurements of large proteins. In our previous paper [Suzuki, M., et al. (2011) Biochemistry 50, 10390-10398], we suggested that an acid-denatured microbial transglutaminase (MTG) consisting of 331 amino acid residues can be recovered effectively under low-salt conditions, escaping from the aggregation-prone intermediate. Here, we demonstrate that proMTG, the pro form of MTG consisting of 376 amino acid residues, can be refolded perfectly from the acid-unfolded state under low-salt conditions, as confirmed by circular dichroism and NMR spectroscopies. By performing the same procedure with a deuterated proMTG expressed in (2)H(2)O, we observed complete back exchanges for internal residues by NMR spectroscopy. Our procedure has potential applications to the back hydrogen exchange of large proteins for NMR measurements.

Ab initio MRSDCI study on the low-lying electronic states of the lithium chloride molecule (LiCl).

Potential energy curves (PECs) for the low-lying states of the lithium chloride molecule (LiCl) have been calculated using the internally contracted multireference single- and double-excitation configuration interaction (MRSDCI) method with the aug-cc-PVnZ (AVnZ) and aug-cc-PCVnZ (ACVnZ) basis sets, where n = T, Q, and 5. First, we calculate PECs for 7 spin-orbit (SO)-free Λ-S states, X(1)Σ(+), A(1)Σ(+), (3)Σ(+), (1)Π, and (3)Π, and then obtain PECs for 13 SO Ω states, X0(+), A0(+), B0(+), 0(-)(I), 0(-)(II), 1(I), 1(II), 1(III), and 2, by diagonalizing the matrix of the electronic Hamiltonian plus the Breit-Pauli SO Hamiltonian. The MRSDCI calculations not including core orbital correlation through the single and double excitations are also performed with the AV5Z and ACV5Z basis sets. The Davidson corrections (Q0) are added to both the Λ-S and Ω state energies. Vibrational eigenstates for the obtained X(1)Σ(+) and X0(+) PECs are calculated by solving the time-independent Schrödinger equation with the grid method. Thus, the effects of basis set, core orbital correlation, and the Davidson correction on the X(1)Σ(+) and X0(+) PECs of LiCl are investigated by comparing the spectroscopic constants calculated from the PECs with one another and with experiment. It is confirmed that to accurately predict the spectroscopic constants we need to include core-electron correlation in the CI expansion and use the basis sets designed to describe core-valence correlation, i.e., ACVnZ. The SO PECs presented in this paper will be of help in the future study of diatomic alkali halide dynamics.

Lanthanide extraction using a thiodiglycolamic acid extractant: effect of S-donor on lanthanide separation.

Liquid-liquid extraction of lanthanide (Ln) ions was investigated using N,N-dioctylthiodiglycolamic acid (DOTDGAA), which is a sulfur donor ligand with an amide group and a carboxyl group connected by a thioether chain. The extraction performance and selectivity of DOTDGAA for Ln ions were compared with those of N,N-dioctyldiglycolamic acid (DODGAA), which is also an oxygen donor ligand with a similar chemical structure, to assess the effect of the soft/hard donor atom on Ln separation. DOTDGAA quantitatively extracted all Ln ions while being selective toward the light and middle Ln ions, in contrast to the selectivity of DODGAA for heavier Ln ions. Slope analysis demonstrated that the Ln3+ transfer using DOTDGAA proceeded through a proton-exchange reaction, forming a 1:3 complex, Ln(DOTDGAA)3. The back-extraction of Ln ions from the extracting phase was successfully achieved under acidic conditions.

Marking actinides for separation: Resonance-enhanced multiphoton charge transfer in actinide complexes.

Precise separation and purification of f-block elements are important and challenging especially for the reduction of nuclear waste and the recycling of rare metals but are practically difficult mainly because of their chemical similarity. A promising way to overcome this difficulty is controlling their oxidation state by nonchemical processes. Here, we show resonance-enhanced multiphoton charge transfer in actinide complexes, which leads to element-specific control of their oxidation states owing to the distinct electronic spectra arising from resonant transitions between f orbitals. We observed oxidation of trivalent americium in nitric acid. In addition, we found that the coordination of nitrates is essential for promoting the oxidation reaction, which is the first finding ever relevant to the primary process of photoexcitation via resonant transitions of f-block elements. The resonance-enhanced photochemical process could be used in the nuclear waste management, as it would facilitate the mutual separation of actinides, such as americium and curium.

Extended X-ray absorption fine structure spectroscopy measurements and ab initio molecular dynamics simulations reveal the hydration structure of the radium(II) ion.

Radium is refocused from the viewpoint of an environmental pollutant and cancer therapy using alpha particles, where it mainly exists as a hydrated ion. We investigated the radium hydration structure and the dynamics of water molecules by extended X-ray absorption fine structure (EXAFS) spectroscopy and ab initio molecular dynamics (AIMD) simulation. The EXAFS experiment showed that the coordination number and average distance between radium ion and the oxygen atoms in the first hydration shell are 9.2 ± 1.9 and 2.87 ± 0.06 Å, respectively. They are consistent with those obtained from the AIMD simulations, 8.4 and 2.88 Å. The AIMD simulations also revealed that the water molecules in the first hydration shell of radium are less structured and more mobile than those of barium, which is an analogous element of radium. Our results indicate that radium can be more labile than barium in terms of interactions with water.