LIVIVO - Search results -

Search results

Result 1 - 10 of total 43

Search options

Article ; Online: Electrocardiographic features in children with severe falciparum malaria at the University College Hospital, Ibadan.

Akinkunmi, B F / Ogunkunle, O O / Akinbami, F O / Orimadegun, A E

Research journal of health sciences

2022 Volume 10, Issue 3, Page(s) 198–206

Abstract: Introduction: The high burden of Malaria morbidity and mortality in children is due to its potential to cause multi-organ dysfunction. There is however limited information on the specific electrocardiographic features in falciparum malaria in paediatric ...

Abstract	Introduction: The high burden of Malaria morbidity and mortality in children is due to its potential to cause multi-organ dysfunction. There is however limited information on the specific electrocardiographic features in falciparum malaria in paediatric age group. Aim: To investigate the electrocardiographic (ECG) features in children with (complicated) severe Methods: This was a comparative cross-sectional study conducted among 398 children with symptomatic and confirmed Plasmodium falciparum malaria and apparently healthy controls. The frequencies of ECG features were described and compared among these children. Results: The prevalence of ECG abnormality was 79.7% and 63.2% in Severe Malaria SM and Acute uncomplicated malaria AUM patients, respectively. Sinus tachycardia was significantly more frequent in SM than AUM and control groups (p <0.001). The risk of an ECG abnormality was about three times higher in SM than healthy children (p<0.001; OR=2.89;95%CI[1.68,4.99). Conclusion: Severe malaria patients had significant ECG abnormalities (Sinus Tachycardia).
Language	English
Publishing date	2022-09-28
Publishing country	Nigeria
Document type	Journal Article
ISSN	2467-8252
ISSN (online)	2467-8252
DOI	10.4314/rejhs.v10i3.4
Database	MEDical Literature Analysis and Retrieval System OnLINE

Order via subito

This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

Article: Contact Tracing in an African Megacity during COVID 19: Lessons Learned.

Mueller, Ulla E / Omosehin, Omolaso / Akinkunmi, Akinbajo E / Ayanbadejo, Jaiyeola O / Somefun, Esther O / Momah-Haruna, Amaka P

African journal of reproductive health

2021 Volume 24, Issue s1, Page(s) 27–31

Abstract: Contact tracing is the process of identifying, assessing, and managing people who have been exposed to a disease to prevent onward transmission. It is an essential public health tool and a crucial component to the on-going COVID-19 pandemic response in ... ...

Abstract	Contact tracing is the process of identifying, assessing, and managing people who have been exposed to a disease to prevent onward transmission. It is an essential public health tool and a crucial component to the on-going COVID-19 pandemic response in Lagos State, Nigeria. This contact tracing exercise is the largest one to be conducted in the megacity and is leveraging on the expertise of professionals across different strata of the health care system. Following the confirmation of a positive case of COVID-19; the State's contact tracing team commenced investigations by identifying contacts and following them up daily for 14 days from the last point of exposure. In the process of conducting this large-scale exercise, several lessons that can improve contact tracing outcomes such as the need for community mobilizers and decentralization, the importance of technology and communication campaigns were learnt and can serve as good practice for other implementers.
MeSH term(s)	COVID-19/epidemiology ; Cities/epidemiology ; Contact Tracing/methods ; Humans ; Nigeria/epidemiology ; Pandemics ; SARS-CoV-2
Language	English
Publishing date	2021-06-02
Publishing country	Nigeria
Document type	Journal Article
ZDB-ID	2111906-5
ISSN	1118-4841
ISSN	1118-4841
DOI	10.29063/ajrh2020/v24i2s.4
Database	MEDical Literature Analysis and Retrieval System OnLINE

Order via subito

Article ; Online: A study of the intestinal carriage of antibiotic resistant Staphylococcus aureus by Nigerian children.

Akinkunmi, E O / Lamikanra, A

African health sciences

2013 Volume 12, Issue 3, Page(s) 381–387

Abstract: Background: The gastrointestinal tract has been recognized as a major ecological site for Staphylococcus aureus where it can reach neighboring sites and cause mild or serious infections.: Objectives: To determine the prevalence of intestinal carriage ...

Abstract	Background: The gastrointestinal tract has been recognized as a major ecological site for Staphylococcus aureus where it can reach neighboring sites and cause mild or serious infections. Objectives: To determine the prevalence of intestinal carriage of S. aureus in children aged 3 years and below in Ile-Ife, Nigeria and the antibiotic resistance characteristics of the organisms obtained. Methods: The organisms isolated in the course of the study were identified by phenotypic and genotypic methods and screened against 13 antibiotics by conventional methods. A total of 293 subjects were sampled of which 130 were diagnosed with diarrheal at the time of the study while the rest were apparently healthy. Results: 14.0% of the faecal samples yielded S. aureus with the carriage rate among the subjects being found to be highest at about 1 month approximately in subjected ages. Sixty-five percent of the isolates were found to be resistant to more than three different antibiotics with more than 50% being resistant to penicillin, erythromycin and trimethoprim. Conclusions: The results of the study indicated that a reservoir of multiply antibiotic resistant S. aureus exists in the gastrointestinal tracts of children living within the study environment.
MeSH term(s)	African Continental Ancestry Group ; Anti-Bacterial Agents/therapeutic use ; Carrier State/epidemiology ; Carrier State/microbiology ; Child, Preschool ; DNA, Bacterial ; Drug Resistance, Bacterial ; Feces/microbiology ; Female ; Gastrointestinal Tract/microbiology ; Genotype ; Humans ; Infant ; Infant, Newborn ; Male ; Microbial Sensitivity Tests ; Molecular Sequence Data ; Nigeria/epidemiology ; Polymerase Chain Reaction ; Prevalence ; Risk Factors ; Staphylococcal Infections/diagnosis ; Staphylococcal Infections/drug therapy ; Staphylococcal Infections/epidemiology ; Staphylococcal Infections/microbiology ; Staphylococcus aureus/drug effects ; Staphylococcus aureus/genetics ; Staphylococcus aureus/isolation & purification
Chemical Substances	Anti-Bacterial Agents ; DNA, Bacterial
Language	English
Publishing date	2013-02-04
Publishing country	Uganda
Document type	Journal Article
ZDB-ID	2240308-5
ISSN	1729-0503 ; 1680-6905
ISSN (online)	1729-0503
ISSN	1680-6905
DOI	10.4314/ahs.v12i3.21
Database	MEDical Literature Analysis and Retrieval System OnLINE

In stock of ZB MED Cologne/Königswinter

Zs.A 3851: Show issues

Location:
Je nach Verfügbarkeit (siehe Angabe bei Bestand)
bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
Jg. 1995 - 2021: Lesesall (2.OG)
ab Jg. 2022: Lesesaal (EG)

Order via subito

Details ▾
- See ZB MED holdings
- Order with fees

Article ; Online: Bioactive compounds from Nauclea latifolia leaf extracts

O.S. Ajayi / M.A. Aderogba / E.O. Akinkunmi / E.M. Obuotor / R.R.T. Majinda

Journal of King Saud University: Science, Vol 32, Iss 4, Pp 2419-

2020 Volume 2425

Abstract: ... in trans-3,4-dihydroxycinnamic acid (caffeic acid) (1), quercetin (2), quercetin-3-O-β-glycopyranoside (3 ... 3-caffeoylquinic acid (chlorogenic acid) (4), and 3,5-O-dicaffeoylquinic acid (5). The extracts and ... of quercetin (2) against S. aureus was 0.156 mg/mL while quercetin 3-O-β-glucopyranose exhibited wider spectrum ...

Abstract	The leaf extracts of Nauclea latifolia (Smith) were investigated for its bioactive constituents to validate it reported ethnomedicinal uses (infectious and oxidative stress related diseases). Isolation of antioxidant compounds from the ethyl acetate fraction was achieved by a DPPH directed fractionation, which resulted in trans-3,4-dihydroxycinnamic acid (caffeic acid) (1), quercetin (2), quercetin-3-O-β-glycopyranoside (3), 3-caffeoylquinic acid (chlorogenic acid) (4), and 3,5-O-dicaffeoylquinic acid (5). The extracts and isolated compounds were evaluated for antioxidant activities using five complementary assays: total antioxidant capacity (TAC), inhibition of nitric oxide (NO) radical activity, 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical scavenging activity, ferric reducing antioxidant potential (FRAP) and metal chelating ability (MCA) spectrophotometrically. The total phenolic content (TPC) was also determined. Antimicrobial activities of the samples were evaluated using agar cup plate diffusion and broth microdilution method. Compound (2) was more potent in the DPPH assay [IC50 = 0.59 ± 0.04 to 21.3 ± 1.01 µg/mL] than the ascorbic acid [8.82 ± 0.23 µg/mL] used as a standard. All the isolated compounds exhibited a higher degree of inhibition of NO radical than the standard. The IC50 ranged from 5.17 ± 2.59 to 55.2 ± 0.66 µg/mL compared with the standard, ascorbic acid [IC50 = 69.3 ± 1.78 µg/mL]. In the metal chelating ability (MCA) assay, compound (5) had better activity [IC50 = 105 ± 2.73 µg/mL] than the standard, EDTA [IC50 = 122 ± 1.17 µg/mL]. Compound (2) had the best TAC and FRAP results, 10.9 ± 2.14 mg AAE/g and 1.68 ± 0.09 mg AAE/g respectively. N. latifolia extracts exhibited less antibacterial activities than the isolated compounds. The MIC of quercetin (2) against S. aureus was 0.156 mg/mL while quercetin 3-O-β-glucopyranose exhibited wider spectrum of activities with MIC in the range of 1 mg/mL for most of the bacteria strains. Also, 3,5-O-dicaffeoylquinic acid had an MIC of 1.25 mg/mL ...
Keywords	Nauclea latifolia ; Antimicrobial activity ; Antioxidant activity ; Caffeic acid ; Science (General) ; Q1-390
Subject code	540
Language	English
Publishing date	2020-06-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

Full text online

Full text

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

Article: Contact tracing in an African megacity during COVID 19: lessons learned. (Special edition for COVID-19.)

Mueller, U. E. / Omosehin, O. / Akinkunmi, A. E. / Ayanbadejo, J. O. / Somefun, E. O. / Momah-Haruna, A. P.

African Journal of Reproductive Health

Abstract: Contact tracing is the process of identifying, assessing, and managing people who have been exposed to a disease to prevent onward transmission It is an essential public health tool and a crucial component to the on-going COVID-19 pandemic response in ... ...

Abstract	Contact tracing is the process of identifying, assessing, and managing people who have been exposed to a disease to prevent onward transmission It is an essential public health tool and a crucial component to the on-going COVID-19 pandemic response in Lagos State, Nigeria This contact tracing exercise is the largest one to be conducted in the megacity and is leveraging on the expertise of professionals across different strata of the health care system Following the confirmation of a positive case of COVID-19;the State's contact tracing team commenced investigations by identifying contacts and following them up daily for 14 days from the last point of exposure In the process of conducting this large-scale exercise, several lessons that can improve contact tracing outcomes such as the need for community mobilizers and decentralization, the importance of technology and communication campaigns were learnt and can serve as good practice for other implementers
Keywords	covid19
Publisher	WHO
Document type	Article
Note	WHO #Covidence: #828991
Database	COVID19

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

Details ▾

Article ; Online: Burden and outcomes of postpartum haemorrhage in Nigerian referral-level hospitals.

Adebayo, Tajudeen / Adefemi, Ayodeji / Adewumi, Idowu / Akinajo, Opeyemi / Akinkunmi, Bola / Awonuga, David / Aworinde, Olufemi / Ayegbusi, Ekundayo / Dedeke, Iyabode / Fajolu, Iretiola / Imam, Zainab / Jagun, Olusoji / Kuku, Olumide / Ogundare, Ezra / Oluwasola, Timothy / Oyeneyin, Lawal / Adebanjo-Aina, Damilola / Adenuga, Emmanuel / Adeyanju, Alaruru /

Akinsanya, Olufemi / Campbell, Ibijoke / Kuti, Bankole / Olofinbiyi, Babatunde / Salau, Qasim / Tongo, Olukemi / Ezekwe, Bosede / Lavin, Tina / Oladapo, Olufemi T / Tukur, Jamilu / Adesina, Olubukola

BJOG : an international journal of obstetrics and gynaecology

2024

Abstract: Objective: To determine the prevalence of primary postpartum haemorrhage (PPH), risk factors, and maternal and neonatal outcomes in a multicentre study across Nigeria.: Design: A secondary data analysis using a cross-sectional design.: Setting: ... ...

Abstract	Objective: To determine the prevalence of primary postpartum haemorrhage (PPH), risk factors, and maternal and neonatal outcomes in a multicentre study across Nigeria. Design: A secondary data analysis using a cross-sectional design. Setting: Referral-level hospitals (48 public and six private facilities). Population: Women admitted for birth between 1 September 2019 and 31 August 2020. Methods: Data collected over a 1-year period from the Maternal and Perinatal Database for Quality, Equity and Dignity programme in Nigeria were analysed, stratified by mode of delivery (vaginal or caesarean), using a mixed-effects logistic regression model. Main outcome measures: Prevalence of PPH and maternal and neonatal outcomes. Results: Of 68 754 women, 2169 (3.2%, 95% CI 3.07%-3.30%) had PPH, with a prevalence of 2.7% (95% CI 2.55%-2.85%) and 4.0% (95% CI 3.75%-4.25%) for vaginal and caesarean deliveries, respectively. Factors associated with PPH following vaginal delivery were: no formal education (aOR 2.2, 95% CI 1.8-2.6, P < 0.001); multiple pregnancy (aOR 2.7, 95% CI 2.1-3.5, P < 0.001); and antepartum haemorrhage (aOR 11.7, 95% CI 9.4-14.7, P < 0.001). Factors associated with PPH in a caesarean delivery were: maternal age of >35 years (aOR 1.7, 95% CI 1.5-2.0, P < 0.001); referral from informal setting (aOR 2.4, 95% CI 1.4-4.0, P = 0.002); and antepartum haemorrhage (aOR 3.7, 95% CI 2.8-4.7, P < 0.001). Maternal mortality occurred in 4.8% (104/2169) of deliveries overall, and in 8.5% (101/1182) of intensive care unit admissions. One-quarter of all infants were stillborn (570/2307), representing 23.9% (429/1796) of neonatal intensive care unit admissions. Conclusions: A PPH prevalence of 3.2% can be reduced with improved access to skilled birth attendants.
Language	English
Publishing date	2024-04-30
Publishing country	England
Document type	Journal Article
ZDB-ID	2000931-8
ISSN	1471-0528 ; 0306-5456 ; 1470-0328
ISSN (online)	1471-0528
ISSN	0306-5456 ; 1470-0328
DOI	10.1111/1471-0528.17822
Database	MEDical Literature Analysis and Retrieval System OnLINE

In stock of ZB MED Cologne/Königswinter

Um I Zs.121: Show issues

Location:
Je nach Verfügbarkeit (siehe Angabe bei Bestand)
bis Jg. 2021: Bestellungen von Artikeln über das Online-Bestellformular
ab Jg. 2022: Lesesaal (EG)

Order via subito

Details ▾
- See ZB MED holdings
- Order with fees

Article ; Online: Antimicrobial and antiplasmodial activities of a quaternary compound from Ritchiea capparoides var. longipedicellata.

Taiwo, B J / Akinkunmi, E O / Omisore, No

African journal of traditional, complementary, and alternative medicines : AJTCAM

2013 Volume 10, Issue 6, Page(s) 528–531

Abstract: Unlabelled: The leaves of Ritchiea capparoides var. longipedicellata (Capparidaceae) is used in ethnomedicine in South-Western Nigeria to treat infectious and parasitic diseases. This study was aimed at identifying the compound(s) that are responsible ... ...

Abstract	Unlabelled: The leaves of Ritchiea capparoides var. longipedicellata (Capparidaceae) is used in ethnomedicine in South-Western Nigeria to treat infectious and parasitic diseases. This study was aimed at identifying the compound(s) that are responsible for the antimicrobial and antiplasmodial activities of the leaves and also to contribute to the chemistry of the plant species. A 70 % aqueous ethanolic extract of the leaves of R. longipedicellata was subjected to repeated liquid chromatographic methods on silica gel, Lobar RP-18 column and Sephadex LH-20 to isolate a Draggendorf positive compound. The compound was identified by (1)H and (13)C NMR, ultra-violet spectroscopy and polarimetry. The antimicrobial activity of the compound was evaluated using the microbroth dilution method while the antiplasmodial activity was carried out according to Trager and Jenson (1976). The minimum inhibitory concentration (MIC) was expressed in mg/ml. The isolated compound, leavoisomer of stachydrine, inhibited the growth of Escherichia coli NCTC 8196 and Staphylococcus aureus NCTC 6571 at the MIC of 5 mg/ml. In the anti-malaria assay, the compound had inhibitory activity with the concentration required to cause 100% lethality being 0.667 mg/ml. Conclusion: The antibacterial and antiparasitic effects of quaternary ammonium compounds are well documented. However, this study is the first report of the presence and biological activities of this compound in this plant species which may justify the ethnomedicinal uses of the leaves.
MeSH term(s)	Anti-Infective Agents/chemistry ; Anti-Infective Agents/pharmacology ; Antimalarials/chemistry ; Antimalarials/pharmacology ; Bacillus subtilis/drug effects ; Capparaceae/chemistry ; Chromatography, Liquid ; Escherichia coli/drug effects ; Microbial Sensitivity Tests ; Nigeria ; Plant Extracts/chemistry ; Plant Extracts/pharmacology ; Plant Leaves ; Plant Roots ; Plant Stems ; Plasmodium/drug effects ; Pseudomonas aeruginosa/drug effects ; Quaternary Ammonium Compounds/pharmacology ; Staphylococcus aureus/drug effects
Chemical Substances	Anti-Infective Agents ; Antimalarials ; Plant Extracts ; Quaternary Ammonium Compounds
Language	English
Publishing date	2013-10-03
Publishing country	Nigeria
Document type	Journal Article
ISSN	2505-0044
ISSN (online)	2505-0044
DOI	10.4314/ajtcam.v10i6.23
Database	MEDical Literature Analysis and Retrieval System OnLINE

Order via subito

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

Article: The Role of Cognitive Behavioral Therapy in the Management of Psychosis.

Agbor, Chukwudi / Kaur, Garima / Soomro, Fareena M / Eche, Victor C / Urhi, Alexsandra / Ayisire, Oghenetega E / Kilanko, Akinkunmi / Babalola, Funmilola / Eze-Njoku, Chioma / Adaralegbe, Ngozi J / Aladum, Bialo / Oyeleye-Adegbite, Oluwabukola / Anugwom, Gibson O

Cureus

2022 Volume 14, Issue 9, Page(s) e28884

Abstract: Cognitive behavioral therapy for psychosis (CBTp) as a modality of treatment is gaining attention. A number of authors have reported their experiences, including challenges, in administering CBTp for psychotic patients. With CBTp still evolving a lot ... ...

Abstract	Cognitive behavioral therapy for psychosis (CBTp) as a modality of treatment is gaining attention. A number of authors have reported their experiences, including challenges, in administering CBTp for psychotic patients. With CBTp still evolving a lot more research is ongoing to fine-tune its benefits while mitigating the limitations to its use. The objectives of this review are to determine the role of CBTp in the overall improvement of a patient's quality of life, ascertain the number of hospitalizations with acute symptoms after the start of CBTp; and address the common drawbacks to CBTp in the management of psychosis. It was found that cognitive behavioral therapy (CBT) use can prevent the first episode of psychosis in ultra-high risk (UHR) and is effective in improving depression, self-esteem, and psychological well-being. Its use was associated with positive changes in thinking and mood, and sleep quality leading to improved everyday life. Patients who underwent CBT had fewer hospitalizations with a higher number of voluntary hospitalizations as compared to patients with usual care, who underwent a higher number of involuntary hospitalizations. Drawbacks included cost-ineffectiveness and resource limitation.
Language	English
Publishing date	2022-09-07
Publishing country	United States
Document type	Journal Article ; Review
ZDB-ID	2747273-5
ISSN	2168-8184
ISSN	2168-8184
DOI	10.7759/cureus.28884
Database	MEDical Literature Analysis and Retrieval System OnLINE

Order via subito

Article: Geo-Demographic and Socioeconomic Determinants of Diagnosed Hypertension among Urban Dwellers in Ibadan, Nigeria: A Community-based Study.

Research square

2023

Abstract: Background: The relationship between diagnosed high blood pressure (HBP) and proximity to health facilities and noise sources is poorly understood. We investigated the relationship between proximity to noise sources, sociodemographic and economic ... ...

Abstract	Background: The relationship between diagnosed high blood pressure (HBP) and proximity to health facilities and noise sources is poorly understood. We investigated the relationship between proximity to noise sources, sociodemographic and economic factors, and diagnosed HBP in Ibadan, Nigeria. Methods: We investigated 13,531 adults from the African Rigorous Innovative Stroke Epidemiological Surveillance (ARISES) study in Ibadan. Using a Geographic Information System (GIS), the locations of healthcare facilities, pharmaceutical shops, bus stops, churches, and mosques were buffered at 100m intervals, and coordinates of persons diagnosed with HBP were overlaid on the buffered features. The number of persons with diagnosed HBP living at every 100m interval was estimated. Gender, occupation, marital status, educational status, type of housing, age, and income were used as predictor variables. Analysis was conducted using Spearman rank correlation and binary logistic regression at p<0.05. Results: There was a significant inverse relationship between the number of persons diagnosed with HBP and distance from pharmaceutical shops (r=-0.818), churches (r=-0.818), mosques (r=-0.893) and major roads (r=-0.667). The odds of diagnosed HBP were higher among the unemployed (AOR=1.58, 95% CI: 1.11-2.24), currently married (AOR=1.45, CI: 1.11-1.89), and previously married (1.75, CI: 1.29-2.38). The odds of diagnosed HBP increased with educational level and age group. Conclusion: Proximity to noise sources, being unemployed and educational level were associated with diagnosed HBP. Reduction in noise generation, transmission, and exposure could reduce the burden of hypertension in urban settings.
Language	English
Publishing date	2023-12-20
Publishing country	United States
Document type	Preprint
DOI	10.21203/rs.3.rs-3692586/v1
Database	MEDical Literature Analysis and Retrieval System OnLINE

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

Details ▾

Article ; Online: Effects of temperature on the properties of glycerol: a computer simulation study of five different force fields.

Jahn, David A / Akinkunmi, Frederick O / Giovambattista, Nicolas

The journal of physical chemistry. B

2014 Volume 118, Issue 38, Page(s) 11284–11294

Abstract: ... in density are more pronounced, ≤9%. Values of αP(T) vary considerably among the FFs; e.g., deviations are ≤9 ...

Abstract	We perform molecular dynamics simulations of glycerol (propane-1,2,3-triol) at normal pressure and a wide range of temperatures (300-460 K) and study the sensitivity of simulation results to the force field (FF) considered. We employ five commonly used FFs: (i) AMBER, (ii) CHARMM22, and (iii) three versions of the OPLS-AA FF (OPLS1, OPLS2, and OPLS3). We study thermodynamic (density ρ(T), thermal expansion coefficient αP(T), isobaric specific heat cP(T)), dynamic (diffusion coefficient D(T)), as well as structural properties (molecular conformations and hydrogen-bond statistics). In comparison with experiments, FFs i and iii provide reasonable estimations of ρ(T) with deviations of ≤4.5%; for FF ii, deviations in density are more pronounced, ≤9%. Values of αP(T) vary considerably among the FFs; e.g., deviations are ≤9% for OPLS1-FF and ≤60% for FF ii. For all models studied, values of cP(T) are approximately twice the corresponding experimental values. Diffusion coefficients are very sensitive to the FFs considered. Specifically, for FFs i and ii and OPLS3, the values of D(T) are remarkably close to the experimental values over the whole range of temperatures studied. Instead, in the cases of OPLS1 and OPLS2-FFs, D(T) is underestimated by approximately 2 orders of magnitude. Interestingly, in all cases, D(T) can be well described by a Vogel-Tamman-Fulcher equation, as observed in experiments. We present a detailed characterization of glycerol backbone conformation based on the traditional classification introduced by Bastiansen, defined in terms of glycerol's OCCC dihedral angles. All FFs indicate that the conformer population varies smoothly with temperature. However, the FFs provide very different conformer distributions. This implies that, from the microscopic point of view, these glycerol models may provide very different liquid environments for, for example, guest biomolecules and hence may play a relevant role in interpreting simulation results involving glycerol-based solutions. We also discuss the statistics of inter- and intramolecular hydrogen bonds (HBs). The FFs are qualitatively comparable regarding HB statistics; however, quantitative differences remain. For example, molecules form a total of 5.5-7 HBs at T = 350 K, depending on the FF considered, including at least one intramolecular HB.
Language	English
Publishing date	2014-09-25
Publishing country	United States
Document type	Journal Article
ISSN	1520-5207
ISSN (online)	1520-5207
DOI	10.1021/jp5059098
Database	MEDical Literature Analysis and Retrieval System OnLINE

Order via subito

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

To top

More links

Kategorien

Order via subito

Inter-library loan at ZB MED

More links

Kategorien

Order via subito

More links

Kategorien

In stock of ZB MED Cologne/Königswinter

Order via subito

Full text online

More links

Kategorien

Inter-library loan at ZB MED

Kategorien

Inter-library loan at ZB MED

More links

Kategorien

In stock of ZB MED Cologne/Königswinter

Order via subito

More links

Kategorien

Order via subito

Inter-library loan at ZB MED

More links

Kategorien

Order via subito

More links

Kategorien

Inter-library loan at ZB MED

More links

Kategorien

Order via subito

Inter-library loan at ZB MED