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Article ; Online: The structure of water: A historical perspective.

Finney, John L

2024 Volume 160, Issue 6

Abstract: Attempts to understand the molecular structure of water were first made well over a century ago. Looking back at the various attempts, it is illuminating to see how these were conditioned by the state of knowledge of chemistry and physics at the time and ...

Abstract	Attempts to understand the molecular structure of water were first made well over a century ago. Looking back at the various attempts, it is illuminating to see how these were conditioned by the state of knowledge of chemistry and physics at the time and the experimental and theoretical tools then available. Progress in the intervening years has been facilitated by not only conceptual and theoretical advances in physics and chemistry but also the development of experimental techniques and instrumentation. Exploitation of powerful computational methods in interpreting what at first sight may seem impenetrable experimental data has led us to the consistent and detailed picture we have today of not only the structure of liquid water itself and how it changes with temperature and pressure but also its interactions with other molecules, in particular those relevant to water's role in important chemical and biological processes. Much remains to be done in the latter areas, but the experimental and computational techniques that now enable us to do what might reasonably be termed "liquid state crystallography" have opened the door to make possible further advances. Consequently, we now have the tools to explore further the role of water in those processes that underpin life itself-the very prospect that inspired Bernal to develop his ideas on the structure of liquids in general and of water in particular.
Language	English
Publishing date	2024-02-11
Publishing country	United States
Document type	Journal Article
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/5.0182665
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Article ; Online: Characteristics associated with patient-reported treatment success in psoriatic arthritis.

Samuel, Christeen / Finney, Amanda / Grader-Beck, Thomas / Haque, Uzma / Miller, John / Grieb, Suzanne M / Prichett, Laura / Orbai, Ana-Maria

Rheumatology (Oxford, England)

2024

Abstract: Objectives: To determine characteristics associated with patient-reported treatment success in psoriatic arthritis (PsA).: Methods: Rheumatologist-diagnosed PsA patients fulfilling the CASPAR classification were recruited from a single center. PsA ... ...

Abstract	Objectives: To determine characteristics associated with patient-reported treatment success in psoriatic arthritis (PsA). Methods: Rheumatologist-diagnosed PsA patients fulfilling the CASPAR classification were recruited from a single center. PsA outcome measures included: 66/68 swollen/tender joint counts, Leeds/SPARCC dactylitis/enthesitis indices, psoriasis body surface area (BSA), and patient-reported outcomes (PROs) including PROMIS. The primary outcome was a patient-reported item: "Today, considering the level of control of your psoriatic arthritis and psoriasis, do you consider your treatment has been successful?" Descriptive and multivariate logistic regression analyses identified clinical predictors of patient-reported treatment success. Patient-reported reasons for lack of treatment success were explored. Results: A total of 178 participants had a baseline visit. Mean (SD) CASPAR score was 3.7 (0.9), age 51.7 (13.5) years, and BMI 31.3 (7.2) kg/m2. Fifty-two percent were women, and 86.0% white. Treatment success was reported by 116/178(65%) patients in the analytic cohort. Among 76 patients who reported treatment failure, the most frequently selected reasons for lack of success were pain (n = 55, 72.4%), fatigue (n = 46, 60.5%), inflamed joints (n = 40, 52.6%), and stiffness (n = 40, 52.6%). Overall, 105 participants had complete data across variables in the logistic regression models. Patient-reported treatment success was independently associated with the 66-swollen/68-tender joint counts, psoriasis BSA, PROs (pain interference, physical function, fatigue), and TNF-inhibitor therapy, after controlling for BMI and demographics. Conclusion: Patient-reported treatment success in PsA may be achieved through improvement of inflammatory arthritis, psoriasis, pain, physical function, fatigue, and the use ofTNF-inhibitors. Patients reported treatment failure was most commonly due to symptoms of pain, fatigue and stiffness.
Language	English
Publishing date	2024-03-09
Publishing country	England
Document type	Journal Article
ZDB-ID	1464822-2
ISSN	1462-0332 ; 1462-0324
ISSN (online)	1462-0332
ISSN	1462-0324
DOI	10.1093/rheumatology/keae149
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Article ; Online: Detailed crystallographic analysis of the ice V to ice XIII hydrogen-ordering phase transition.

Salzmann, Christoph G / Rosu-Finsen, Alexander / Sharif, Zainab / Radaelli, Paolo G / Finney, John L

The Journal of chemical physics

2021 Volume 154, Issue 13, Page(s) 134504

Abstract: Ice V is a structurally highly complex material with 28 water molecules in its monoclinic unit cell. It is classified as a hydrogen-disordered phase of ice. Yet, some of its hydrogen-bonded water molecules display significant orientational order. Upon ... ...

Abstract	Ice V is a structurally highly complex material with 28 water molecules in its monoclinic unit cell. It is classified as a hydrogen-disordered phase of ice. Yet, some of its hydrogen-bonded water molecules display significant orientational order. Upon cooling pure ice V, additional orientational ordering cannot be achieved on the experimental time scale. Doping with hydrochloric acid has been shown to be most effective in enabling the phase transition of ice V to its hydrogen-ordered counterpart ice XIII. Here, we present a detailed crystallographic study of this phase transition investigating the effects of hydrochloric and hydrofluoric acid as well as lithium and potassium hydroxide doping. The magnitudes of the stepwise changes in the lattice constants during the phase transition are found to be more sensitive indicators for the extent of hydrogen order in ice XIII than the appearance of new Bragg peaks. Hydrofluoric acid and lithium hydroxide doping enable similar ordering processes as hydrochloric acid but with slower kinetics. The various possible space groups and ordered configurations of ice XIII are examined systematically, and the previously determined P2
Language	English
Publishing date	2021-04-08
Publishing country	United States
Document type	Journal Article
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/5.0045443
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Article ; Online: The COMPASS study: A prospective, randomized, multi-center trial testing the impact of a clinic-based intervention informing patients of colorectal cancer screening options on screening completion.

Griffin, Joan M / Finney Rutten, Lila J / Zhu, Xuan / Feng, Ziding / Rogers, Charles R / Marsh, Tracey L / Inadomi, John M

Contemporary clinical trials

2022 Volume 119, Page(s) 106852

Abstract: Background: Colorectal cancer (CRC) screening is underutilized despite evidence that screening improves survival. Since healthcare provider recommendation is a strong predictor of CRC screening completion, providers are encouraged to engage eligible ... ...

Abstract	Background: Colorectal cancer (CRC) screening is underutilized despite evidence that screening improves survival. Since healthcare provider recommendation is a strong predictor of CRC screening completion, providers are encouraged to engage eligible patients in collaborative decision-making that attends to patients' values, needs, and preferences for guideline-concordant screening modalities. Methods: This three-arm randomized controlled trial is testing the effectiveness of an evidence-based video intervention informing patients of screening choices delivered in a clinic prior to a healthcare appointment. We hypothesize that participants randomized to watch a basic video describing CRC and screening in addition to an informed choice video showing the advantages and disadvantages of fecal immunochemical test (FIT), stool DNA FIT (s-DNA FIT), and colonoscopy (Arm 3) will exhibit a greater proportion of time adherent to CRC screening guidelines after 1, 3 and 6 years than those who only watch the basic video (Arm 2) or no video at all (Arm 1). Primary care and Obstetrician/Gynecology clinics across the United States are recruiting 5280 patients, half who have never been screened and half who previously screened but are currently not guideline adherent. Participants complete surveys prior to and following an index appointment to self-report personal, cognitive, and environmental factors potentially associated with screening. Proportion of time adherent to screening guidelines will be assessed using medical record data and supplemented with annual surveys self-reporting screening. Conclusion: Results will provide evidence on the effectiveness of informational and motivational videos to encourage CRC screening that can be easily integrated into clinical practice. Clinicaltrials: gov #NCT05246839.
MeSH term(s)	Colonoscopy ; Colorectal Neoplasms ; Early Detection of Cancer ; Humans ; Mass Screening ; Occult Blood ; Prospective Studies ; United States
Language	English
Publishing date	2022-07-13
Publishing country	United States
Document type	Journal Article ; Multicenter Study ; Randomized Controlled Trial ; Research Support, Non-U.S. Gov't ; Research Support, N.I.H., Extramural
ZDB-ID	2182176-8
ISSN	1559-2030 ; 1551-7144
ISSN (online)	1559-2030
ISSN	1551-7144
DOI	10.1016/j.cct.2022.106852
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Article: Amino Acid and Oligopeptide Effects on Calcium Carbonate Solutions.

Finney, Aaron R / Innocenti Malini, Riccardo / Freeman, Colin L / Harding, John H

Crystal growth & design

2020 Volume 20, Issue 5, Page(s) 3077–3092

Abstract: Biological organisms display sophisticated control of nucleation and crystallization of minerals. In order to mimic living systems, deciphering the mechanisms by which organic molecules control the formation of mineral phases from solution is a key step. ...

Abstract	Biological organisms display sophisticated control of nucleation and crystallization of minerals. In order to mimic living systems, deciphering the mechanisms by which organic molecules control the formation of mineral phases from solution is a key step. We have used computer simulations to investigate the effects of the amino acids arginine, aspartic acid, and glycine on species that form in solutions of calcium carbonate (CaCO
Language	English
Publishing date	2020-04-08
Publishing country	United States
Document type	Journal Article
ISSN	1528-7483
ISSN	1528-7483
DOI	10.1021/acs.cgd.9b01693
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Article ; Online: Renaissance of Bernal's random close packing and hypercritical line in the theory of liquids.

Finney, John L / Woodcock, Leslie V

Journal of physics. Condensed matter : an Institute of Physics journal

2014 Volume 26, Issue 46, Page(s) 463102

Abstract: We review the scientific history of random close packing (RCP) of equal spheres, advocated by J D Bernal as a more plausible alternative to the non-ideal gas or imperfect crystal as a structural model of simple liquids. After decades of neglect, computer ...

Abstract	We review the scientific history of random close packing (RCP) of equal spheres, advocated by J D Bernal as a more plausible alternative to the non-ideal gas or imperfect crystal as a structural model of simple liquids. After decades of neglect, computer experiments are revealing a central role for RCP in the theory of liquids. These demonstrate that the RCP amorphous state of hard spheres can be well defined, is reproducible, and has the thermodynamic status of a metastable ground state. Further evidence from simulations of square-well model liquids indicates an extended role of RCP as an amorphous ground state that terminates a supercooled liquid coexistence line, suggesting likewise for real liquids. A phase diagram involving percolation boundaries has been proposed in which there is no merging of liquid and gas phases, and no critical singularity as assumed by van der Waals. Rather, the liquid phase continuously spans all temperatures, but above a critical dividing line on the Gibbs density surface, it is bounded by a percolation transition and separated from the gas phase by a colloidal supercritical mesophase. The colloidal-like inversion in the mesophase as it changes from gas-in-liquid to liquid-in-gas can be identified with the hypercritical line of Bernal. We therefore argue that the statistical theory of simple liquids should start from the RCP reference state rather than the ideal gas. Future experimental priorities are to (i) find evidence for an amorphous ground state in real supercooled liquids, (ii) explore the microscopic structures of the supercritical mesophase, and (iii) determine how these change from gas to liquid, especially across Bernal's hypercritical line. The theoretical priority is a statistical geometrical theory of RCP. Only then might we explain the coincident values of the RCP packing fraction with Buffon's constant, and the RCP residual entropy with Boltzmann's ideal gas constant.
Language	English
Publishing date	2014-11-19
Publishing country	England
Document type	Journal Article
ZDB-ID	1472968-4
ISSN	1361-648X ; 0953-8984
ISSN (online)	1361-648X
ISSN	0953-8984
DOI	10.1088/0953-8984/26/46/463102
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Article ; Online: Ion Association in Lanthanide Chloride Solutions.

Finney, Aaron R / Lectez, Sébastien / Freeman, Colin L / Harding, John H / Stackhouse, Stephen

Chemistry (Weinheim an der Bergstrasse, Germany)

2019 Volume 25, Issue 37, Page(s) 8725–8740

Abstract: A better understanding of the solution chemistry of the lanthanide (Ln) salts in water would have wide ranging implications in materials processing, waste management, element tracing, medicine and many more fields. This is particularly true for minerals ... ...

Abstract	A better understanding of the solution chemistry of the lanthanide (Ln) salts in water would have wide ranging implications in materials processing, waste management, element tracing, medicine and many more fields. This is particularly true for minerals processing, given governmental concerns about lanthanide security of supply and the drive to identify environmentally sustainable processing routes. Despite much effort, even in simple systems, the mechanisms and thermodynamics of Ln
Language	English
Publishing date	2019-05-30
Publishing country	Germany
Document type	Journal Article
ZDB-ID	1478547-X
ISSN	1521-3765 ; 0947-6539
ISSN (online)	1521-3765
ISSN	0947-6539
DOI	10.1002/chem.201900945
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Article: Water? What's so special about it?

Finney, John L

Philosophical transactions of the Royal Society of London. Series B, Biological sciences

2004 Volume 359, Issue 1448, Page(s) 1145–63; discussion 1163–5, 1323–8

Abstract: What is so special about water? Why does it have the properties it has, and how might these reasons be relevant to its apparent biological importance? By exploring the structure and dynamics of water, from the isolated molecule and its interactions, ... ...

Abstract	What is so special about water? Why does it have the properties it has, and how might these reasons be relevant to its apparent biological importance? By exploring the structure and dynamics of water, from the isolated molecule and its interactions, through its many crystalline phases and to its so-called anomalous liquid phase, some of its apparently unusual behaviour is rationalized. The way in which it interacts with some relatively simple interfaces is also discussed. As a result of this exploration, a checklist of possible molecular-level reasons for its biological importance is devised.
MeSH term(s)	Models, Chemical ; Phase Transition ; Protons ; Temperature ; Water/chemistry ; Water/metabolism
Chemical Substances	Protons ; Water (059QF0KO0R)
Language	English
Publishing date	2004-08-29
Publishing country	England
Document type	Journal Article ; Review
ZDB-ID	208382-6
ISSN	1471-2970 ; 0962-8436 ; 0080-4622 ; 0264-3839
ISSN (online)	1471-2970
ISSN	0962-8436 ; 0080-4622 ; 0264-3839
DOI	10.1098/rstb.2004.1495
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Article ; Online: Impact of Baseline Corticosteroid Use on the Efficacy and Safety of Upadacitinib in Patients with Ulcerative Colitis: a Post Hoc Analysis of the Phase 3 Clinical Trial Programme.

Raine, Tim / Ishiguro, Yoh / Rubin, David T / Finney-Hayward, Tricia / Vladea, Ramona / Liu, John / Phillips, Charles / Cheng, Erica / Targownik, Laura / Loftus, Edward V

Journal of Crohn's & colitis

2023

Abstract: Background and aims: This post hoc analysis assessed the efficacy and safety of upadacitinib in patients with moderately to severely active ulcerative colitis stratified by corticosteroid use from the ulcerative colitis Phase 3 clinical trial programme.! ...

Abstract	Background and aims: This post hoc analysis assessed the efficacy and safety of upadacitinib in patients with moderately to severely active ulcerative colitis stratified by corticosteroid use from the ulcerative colitis Phase 3 clinical trial programme. Methods: Patients were randomised [1:2] to 8 weeks' placebo or upadacitinib 45 mg once daily [QD]; Week 8 responders were re-randomised [1:1:1] to 52 weeks' placebo, or upadacitinib 15 or 30 mg QD. Corticosteroid dose was kept stable during induction but tapered according to a protocol-defined schedule [or investigator discretion] during maintenance Weeks 0-8. Efficacy outcomes and exposure-adjusted treatment-emergent adverse event [TEAE] rates were assessed for induction and maintenance stratified by corticosteroid use at induction baseline. Results: Overall, 377/988 [38%] patients were receiving corticosteroids at induction baseline [placebo, n = 133; upadacitinib 45 mg, n = 244] and 252 [37%] of the 681 clinical responders who entered maintenance were on corticosteroids at induction baseline [n = 84 for each treatment]. Similar proportions of patients receiving upadacitinib achieved clinical remission per Adapted Mayo Score with/without corticosteroids at Weeks 8 and 52. The total proportion of patients re-initiating corticosteroids was higher with placebo [24/84 (29%)] vs UPA 15 mg [16/81 (20%)] and 30 mg [11/81 (14%)]. During induction, patients receiving corticosteroids at baseline had higher rates of TEAEs, serious TEAEs, and serious infections vs those not receiving corticosteroids; however, TEAE rates were similar during maintenance after corticosteroid withdrawal. Conclusions: Upadacitinib is an effective steroid-sparing treatment in patients with moderately to severely active ulcerative colitis.
Language	English
Publishing date	2023-11-06
Publishing country	England
Document type	Journal Article
ZDB-ID	2390120-2
ISSN	1876-4479 ; 1873-9946
ISSN (online)	1876-4479
ISSN	1873-9946
DOI	10.1093/ecco-jcc/jjad190
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Zs.A 6634: Show issues

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Article ; Online: A Phase II Study Evaluating Orteronel, an Inhibitor of Androgen Biosynthesis, in Patients With Androgen Receptor (AR)-Expressing Metastatic Breast Cancer (MBC).

Yardley, Denise A / Young, Robyn R / Adelson, Kerin B / Silber, Andrea L / Najera, Jose E / Daniel, Davey B / Peacock, Nancy / Finney, Lindsey / Hoekstra, Susan J / Shastry, Mythili / Hainsworth, John D / Burris, Howard A

Clinical breast cancer

2021 Volume 22, Issue 3, Page(s) 269–278

Abstract: ... cancer (MBC).: Methods: Male/female patients with AR+ MBC were grouped in Cohort 1: AR+ TNBC with l-3 ...

Abstract	Background: AR is a targetable pathway with AR modulation inhibiting estrogen- and androgen-mediated cell proliferation. Orteronel is an oral, selective, nonsteroidal inhibitor of 17, 20-lyase, a key enzyme in androgen biosynthesis. This study evaluated single-agent orteronel in AR+ metastatic breast cancer (MBC). Methods: Male/female patients with AR+ MBC were grouped in Cohort 1: AR+ TNBC with l-3 prior chemotherapy regimens or Cohort 2: AR+ HR+ (estrogen [ER+]/ progesterone receptor [PR+] positive) HER2+/- with 1 to 3 prior hormonal and at least 1 prior chemotherapy regimen. Patients with HER2+ MBC must have received at least 2 lines of HER2-targeted therapy. Orteronel was administered at 300 mg BID; response rate was the primary endpoint. Results: Seventy patients were enrolled (Cohort 1, n = 26 and Cohort 2, n = 44). Median treatment duration was 7.1 weeks. Seven patients were on treatment for ≥6 months. One of the 21 evaluated patients in Cohort 1 (4.8%) had an objective response. In Cohort 2, none of the first 23 patients to be evaluated had a response and accrual was stopped. Median progression-free and overall survival were 1.8 and 8.3 months, respectively. Toxicities were predominantly Grade 1 or 2 nausea/vomiting (36%) and fatigue (31%). Grade 3 or 4 events in ≥5% of patients included increased amylase/lipase (10%) and hypertension (6%). Conclusions: Orteronel demonstrated limited clinical activity in heavily pre-treated AR+ MBC. Further development of orteronel in MBC is not recommended. Further efforts to validate the AR as a therapeutic target should focus on identifying new markers predictive of sensitivity to AR-targeted agents.
MeSH term(s)	Androgens/therapeutic use ; Breast Neoplasms/pathology ; Estrogens/therapeutic use ; Female ; Humans ; Imidazoles ; Male ; Naphthalenes ; Receptors, Androgen/metabolism
Chemical Substances	Androgens ; Estrogens ; Imidazoles ; Naphthalenes ; Receptors, Androgen ; orteronel (UE5K2FNS92)
Language	English
Publishing date	2021-10-28
Publishing country	United States
Document type	Clinical Trial, Phase II ; Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2106734-X
ISSN	1938-0666 ; 1526-8209
ISSN (online)	1938-0666
ISSN	1526-8209
DOI	10.1016/j.clbc.2021.10.011
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Zs.MO 498: Show issues

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