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Article ; Online: S.M.A.R.T. F.U.S

Joshua A Cain / Shakthi Visagan / Martin M Monti

PLoS ONE, Vol 17, Iss 10, p e

Surrogate Model of Attenuation and Refraction in Transcranial Focused Ultrasound.

2022 Volume 0264101

Abstract: Low-intensity focused ultrasound (LIFU) is an increasingly applied method for achieving non-invasive brain stimulation. However, transmission of ultrasound through the human skull can substantially affect focal point characteristics of LIFU, including ... ...

Abstract	Low-intensity focused ultrasound (LIFU) is an increasingly applied method for achieving non-invasive brain stimulation. However, transmission of ultrasound through the human skull can substantially affect focal point characteristics of LIFU, including dramatic attenuation in intensity and refraction of focal point location. These effects depend on a high-dimensional parameter space, making these effects difficult to estimate from previous work. Instead, focal point properties of LIFU experiments are often estimated using numerical simulation of LIFU sonication through skull. However, this procedure presents many entry barriers to even computationally savvy investigators and often requires expensive computational hardware, impeding LIFU research. We present a novel MATLAB toolbox (data: doi:10.5068/D1QD60; Matlab Scripts: https://doi.org/10.5281/zenodo.5811122) for rapidly estimating beam properties of LIFU transmitted through bone. Users provide specific values for frequency of LIFU, bone thickness, angle at which LIFU is applied, depth of the LIFU focal point, and diameter of the transducer used and receive an estimation of the degree of refraction/attenuation expected for the given parameters.
Keywords	Medicine ; R ; Science ; Q
Subject code	535
Language	English
Publishing date	2022-01-01T00:00:00Z
Publisher	Public Library of Science (PLoS)
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: University makes me angry: Investigating stimulus-response (S-R) and cognitive-mediation (C-M) emotion beliefs in undergraduate students.

Turner, Martin J / Boatwright, Daniel / Evans, Andrew L / Garip, Gulcan / Chandler, Charlotte / Chadha, Nanaki J / Wood, Andrew G

PloS one

2024 Volume 19, Issue 2, Page(s) e0294777

Abstract: ... response (S-R) generation beliefs and cognitive mediation (C-M) change beliefs. In working populations S-R ...

Abstract	Emotion regulation through cognitive reappraisal is well-studied, but less so are the predispositional and superordinate beliefs that influence reappraisal. Recently, researchers developed the cognitive mediation beliefs questionnaire (CMBQ), which measures two emotion beliefs, namely stimulus-response (S-R) generation beliefs and cognitive mediation (C-M) change beliefs. In working populations S-R generation beliefs are inversely related to cognitive reappraisal tendencies and positive mental health, and positively related to emotion reactivity. C-M change beliefs are positively related to cognitive reappraisal tendencies, and inversely related to emotion reactivity and positive mental health. As yet, there is no evidence for the validity of the CMBQ within student samples, or for the associations between its subscales and cognitive reappraisal, emotion reactivity, and positive mental health. Therefore, in the present study the CMBQ is tested for factorial, convergent (associations with cognitive reappraisal), and concurrent (associations with emotion reactivity and positive mental health) validity in a cohort of 621 undergraduate students in the United Kingdom (U.K.). Results indicate support for the factorial and convergent validity of the CMBQ, with mixed evidence for the concurrent validity of the CMBQ. A CM-SR discrepancy score appeared to provide a promising variable when associated with emotion reactivity and positive mental health. The findings are discussed in terms of practical and research implications of the findings.
MeSH term(s)	Humans ; Universities ; Emotions/physiology ; Anger ; Students/psychology ; Cognition/physiology
Language	English
Publishing date	2024-02-14
Publishing country	United States
Document type	Journal Article
ZDB-ID	2267670-3
ISSN	1932-6203 ; 1932-6203
ISSN (online)	1932-6203
ISSN	1932-6203
DOI	10.1371/journal.pone.0294777
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Uncovering the mechanisms of cyclic peptide self-assembly in membranes with the chirality-aware MA(R/S)TINI forcefield.

Cabezón, Alfonso / Calvelo, Martin / Granja, Juan R / Piñeiro, Ángel / Garcia-Fandino, Rebeca

Journal of colloid and interface science

2023 Volume 642, Page(s) 84–99

Abstract: ... which we have called MA(R/S)TINI, reproduces the expected self-assembly patterns for several CP sequences ... using MA(R/S)TINI, among other functionalities, is under construction (see http://cyclopep.com). ...

Abstract	Cyclic peptides (CPs) formed by alternation of D- and L-amino acids (D,L-CPs) can self-assemble into nanotubes (SCPNs) by parallel or/and antiparallel stacking. Different applications have been attributed to these nanotubes, including the disruption of lipid bilayers of specific compositions and the selective transport of ions throughout membranes. Molecular dynamics (MD) simulations have significantly contributed to understand the interaction between CPs, including the structural, dynamic and transport properties of their supramolecular aggregates. The high computational cost of atomic resolution forcefields makes them impractical for simulating the self-assembly of macromolecules, so coarse-grained (CG) models might represent a more feasible solution for this purpose. However, general CG models used for the simulation of biomolecules such as the MARTINI forcefield do not explicitly consider the non-covalent interactions leading to the formation of secondary structure patterns in proteins. This becomes particularly important in the case of CPs due to the D- and L-chirality alternation in their sequence, leading to opposite orientations of the backbone polar groups on both sides of the cyclic ring plane. In order to overcome this limitation, we have extended the MARTINI forcefield to introduce chirality in each residue of the CPs. The new parametrization, which we have called MA(R/S)TINI, reproduces the expected self-assembly patterns for several CP sequences in the presence of different membrane models, explicitly considering the chirality of the CPs and with no significant extra computational cost. Our simulations provide new mechanistic information of how these systems self-assemble in presence of different lipid scenarios, showing that the CP-CP and CP-membrane interactions are sensitive to the peptide sequence chirality. This opens the door to design new bioactive CPs based on CG-MD simulations. A web-based tool for the automatic parameterization of new CP sequences using MA(R/S)TINI, among other functionalities, is under construction (see http://cyclopep.com).
MeSH term(s)	Peptides, Cyclic/chemistry ; Peptides, Cyclic/metabolism ; Molecular Dynamics Simulation ; Proteins ; Amino Acid Sequence ; Lipid Bilayers/chemistry
Chemical Substances	Peptides, Cyclic ; Proteins ; Lipid Bilayers
Language	English
Publishing date	2023-03-22
Publishing country	United States
Document type	Journal Article
ZDB-ID	241597-5
ISSN	1095-7103 ; 0021-9797
ISSN (online)	1095-7103
ISSN	0021-9797
DOI	10.1016/j.jcis.2023.03.101
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Article ; Online: S.M.A.R.T. F.U.S: Surrogate Model of Attenuation and Refraction in Transcranial Focused Ultrasound.

Cain, Joshua A / Visagan, Shakthi / Monti, Martin M

PloS one

2022 Volume 17, Issue 10, Page(s) e0264101

Abstract	Low-intensity focused ultrasound (LIFU) is an increasingly applied method for achieving non-invasive brain stimulation. However, transmission of ultrasound through the human skull can substantially affect focal point characteristics of LIFU, including dramatic attenuation in intensity and refraction of focal point location. These effects depend on a high-dimensional parameter space, making these effects difficult to estimate from previous work. Instead, focal point properties of LIFU experiments are often estimated using numerical simulation of LIFU sonication through skull. However, this procedure presents many entry barriers to even computationally savvy investigators and often requires expensive computational hardware, impeding LIFU research. We present a novel MATLAB toolbox (data: doi:10.5068/D1QD60; Matlab Scripts: https://doi.org/10.5281/zenodo.5811122) for rapidly estimating beam properties of LIFU transmitted through bone. Users provide specific values for frequency of LIFU, bone thickness, angle at which LIFU is applied, depth of the LIFU focal point, and diameter of the transducer used and receive an estimation of the degree of refraction/attenuation expected for the given parameters.
MeSH term(s)	Humans ; Ultrasonography/methods ; Transducers ; Skull/diagnostic imaging ; Sonication ; Head
Language	English
Publishing date	2022-10-27
Publishing country	United States
Document type	Journal Article ; Research Support, N.I.H., Extramural
ZDB-ID	2267670-3
ISSN	1932-6203 ; 1932-6203
ISSN (online)	1932-6203
ISSN	1932-6203
DOI	10.1371/journal.pone.0264101
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Radial access for peripheral vascular intervention: the S.M.A.R.T. RADIANZ Vascular Stent System.

Expert review of medical devices

2023 Volume 20, Issue 9, Page(s) 715–720

Abstract: ... a transradial approach (TRA). The S.M.A.R.T. RADIANZ Vascular Stent System is among the RADIANZ suite ... of peripheral vascular intervention (PVI) using TRA (2) Detailed description of the S.M.A.R.T. RADIANZ Vascular ...

Abstract	Introduction: Radial access is the standard of care for nearly all cardiac catheterization procedures. It improves patient satisfaction, reduces the length of stay, and is associated with fewer complications. However, few devices and tools are available for the treatment of peripheral arterial disease via a transradial approach (TRA). The S.M.A.R.T. RADIANZ Vascular Stent System is among the RADIANZ suite of products, which is aimed at expanding the portfolio of devices to treat peripheral arterial disease. Areas covered: In this Expert review, the following areas will be covered: (1) Current Landscape of peripheral vascular intervention (PVI) using TRA (2) Detailed description of the S.M.A.R.T. RADIANZ Vascular Stent System. (3) Ongoing clinical trials to evaluate safety of this approach. (4) Future directions and current regulatory status. Expert opinion: TRA for PVI is a promising approach. It holds the possibility of substantially improving the care of patients with peripheral arterial disease (PAD). Numerous challenges must be overcome to realize the full potential of a radial-to-peripheral (RTP) approach. The length of devices and the small sheath size are the main constraints of this approach. The results of the ongoing RADIANCY trial will demonstrate the safety, in selected patients, of the RADIANZ suite of products.
MeSH term(s)	Humans ; Treatment Outcome ; Radial Artery/surgery ; Endovascular Procedures ; Catheterization, Peripheral/methods ; Peripheral Arterial Disease/surgery ; Stents
Language	English
Publishing date	2023-07-24
Publishing country	England
Document type	Journal Article
ZDB-ID	2250857-0
ISSN	1745-2422 ; 1743-4440
ISSN (online)	1745-2422
ISSN	1743-4440
DOI	10.1080/17434440.2023.2240227
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Article ; Online: Knowing your ABCs: Extending the assessment of stimulus-response (S-R) and cognitive-mediation (C-M) beliefs.

Turner, Martin J / Chadha, Nanaki J / Wood, Andrew G

PloS one

2022 Volume 17, Issue 6, Page(s) e0269928

Abstract: ... in the cognitive mediation beliefs questionnaire (CMBQa), namely stimulus-response (S-R) generation beliefs and ... and S-R change beliefs, are yet to be operationalised in psychometric form. It is important ... which concerns only C-M generation beliefs and S-R change beliefs, and then tests the four-factor structure ...

Abstract	Recently, researchers have proposed four superordinate emotion beliefs that supposedly influence emotion regulation and emotion reactivity. Two of these proposed emotion beliefs are captured in the cognitive mediation beliefs questionnaire (CMBQa), namely stimulus-response (S-R) generation beliefs and cognitive mediation (C-M) change beliefs. The remaining two proposed emotion beliefs, C-M generation beliefs and S-R change beliefs, are yet to be operationalised in psychometric form. It is important to validate measurement for all four emotion beliefs in order for them to be used in research and practice. The current paper reports the development and initial validity testing of the CMBQb (studies 1-3), which concerns only C-M generation beliefs and S-R change beliefs, and then tests the four-factor structure of the combined CMBQa (S-R generation, C-M change) and CMBQb (C-M generation, S-R change): the CMBQc (study 4). Some support was found for the four-factor structure of the CMBQc, with factor analyses revealing good fit to the data with a four-factor solution. Also, scores indicating greater C-M generation and change beliefs, and lower S-R generation and change beliefs, were related to more adaptive, and less maladaptive, emotion regulation tendencies. In addition, there was some evidence that greater C-M change beliefs, and lower S-R generation and change belief, were related to better affective and emotion reactivity outcomes. Implications of the CMBQc for research and practice are discussed within the context and emotion regulation science, and cognitive behavioural psychotherapy.
MeSH term(s)	Cognition ; Emotions/physiology ; Factor Analysis, Statistical ; Psychometrics ; Surveys and Questionnaires
Language	English
Publishing date	2022-06-14
Publishing country	United States
Document type	Journal Article
ZDB-ID	2267670-3
ISSN	1932-6203 ; 1932-6203
ISSN (online)	1932-6203
ISSN	1932-6203
DOI	10.1371/journal.pone.0269928
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: The Shareholder Value Drivers in Digital Age – An Empiric Perspective of Intangible Value, R&D’s and Network Sales

Martin Uzik / Christopher Alexander Runge

Montenegrin Journal of Economics, Vol 19, Iss

2023 Volume 2

Keywords	Economics as a science ; HB71-74
Language	English
Publishing date	2023-04-01T00:00:00Z
Publisher	University of Montenegro - Faculty of Economics Podgorica
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Conference proceedings: Short Lecture "Pharmacokinetics, behavioural and cannabinoids receptor binding profile of hemp derived (R/S)-Hexahydrocannabinol"

Kuchar, Martin / Janeckova, Lucie / Sichova, Klara / Palenicek, Tomas

Planta Medica

2023 Volume 89, Issue 14

Event/congress	71st International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research (GA), Trinity College Dublin Ireland, 2023-07-02
Language	English
Publishing date	2023-11-01
Publisher	Georg Thieme Verlag KG
Publishing place	Stuttgart ; New York
Document type	Article ; Conference proceedings
ZDB-ID	123545-x
ISSN	1439-0221 ; 0032-0943
ISSN (online)	1439-0221
ISSN	0032-0943
DOI	10.1055/s-0043-1773891
Database	Thieme publisher's database

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Article ; Online: Uncovering the mechanisms of cyclic peptide self-assembly in membranes with the chirality-aware MA(R/S)TINI forcefield

Cabezón, Alfonso / Calvelo, Martin / Granja, Juan R. / Piñeiro, Ángel / Garcia-Fandino, Rebeca

Journal of Colloid And Interface Science. 2023 July, v. 642 p.84-99

2023

Abstract	Cyclic peptides (CPs) formed by alternation of D- and L-amino acids (D,L-CPs) can self-assemble into nanotubes (SCPNs) by parallel or/and antiparallel stacking. Different applications have been attributed to these nanotubes, including the disruption of lipid bilayers of specific compositions and the selective transport of ions throughout membranes. Molecular dynamics (MD) simulations have significantly contributed to understand the interaction between CPs, including the structural, dynamic and transport properties of their supramolecular aggregates. The high computational cost of atomic resolution forcefields makes them impractical for simulating the self-assembly of macromolecules, so coarse-grained (CG) models might represent a more feasible solution for this purpose. However, general CG models used for the simulation of biomolecules such as the MARTINI forcefield do not explicitly consider the non-covalent interactions leading to the formation of secondary structure patterns in proteins. This becomes particularly important in the case of CPs due to the D- and L-chirality alternation in their sequence, leading to opposite orientations of the backbone polar groups on both sides of the cyclic ring plane. In order to overcome this limitation, we have extended the MARTINI forcefield to introduce chirality in each residue of the CPs. The new parametrization, which we have called MA(R/S)TINI, reproduces the expected self-assembly patterns for several CP sequences in the presence of different membrane models, explicitly considering the chirality of the CPs and with no significant extra computational cost. Our simulations provide new mechanistic information of how these systems self-assemble in presence of different lipid scenarios, showing that the CP-CP and CP-membrane interactions are sensitive to the peptide sequence chirality. This opens the door to design new bioactive CPs based on CG-MD simulations. A web-based tool for the automatic parameterization of new CP sequences using MA(R/S)TINI, among other functionalities, is under construction (see http://cyclopep.com).
Keywords	amino acid sequences ; cyclic peptides ; lipid bilayers ; lipids ; molecular dynamics ; nanotubes ; optical isomerism ; Coarse-grained molecular dynamics simulations ; Martini forcefield
Language	English
Dates of publication	2023-07
Size	p. 84-99.
Publishing place	Elsevier Inc.
Document type	Article ; Online
Note	Use and reproduction
ZDB-ID	241597-5
ISSN	1095-7103 ; 0021-9797
ISSN (online)	1095-7103
ISSN	0021-9797
DOI	10.1016/j.jcis.2023.03.101
Database	NAL-Catalogue (AGRICOLA)

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Article: Memory Effect and Crystallization of (R, S)-2-Chloromandelic Acid Glass

Liu, Jie / Liu, Guangfeng / Song, Zijian / Kaltenegger, Martin / Silva de Moraes, Lygia / Gopi, Elumalai / Napolitano, Simone / Geerts, Yves Henri

Journal of physical chemistry. 2021 Nov. 22, v. 125, no. 48

2021

Abstract: R, S)-2-Chloromandelic acid, which can crystallize in racemic crystals (forms α and β) or ...

Abstract	(R, S)-2-Chloromandelic acid, which can crystallize in racemic crystals (forms α and β) or a conglomerate (form γ), has been studied for its glass-forming behavior. Below the glass transition temperature, samples of the title compound crack into pieces. Correlation plots of DSC results have been used to investigate what determines the cracking and its occurrence temperature. We found that the latter is influenced by the polymorph from which the melt state has been obtained, showing that a certain memory of the previous crystalline phase persists in the undercooled melt. Moreover, this residual structure could be eliminated by elongating the annealing period or increasing the annealing temperature. Investigation using broadband dielectric spectroscopy confirmed such a memory effect. Finally, we studied the role of cracking in the control of the crystallization. In contrast with previous literature on other glass-forming molecular systems, we verified that the crystallization upon reheating is not impacted by the occurrence of cracks in the glassy state. This observation challenges the current views on polymorphic crystallization from organic glasses.
Keywords	crystallization ; dielectric spectroscopy ; glass ; glass transition temperature ; memory
Language	English
Dates of publication	2021-1122
Size	p. 13339-13347.
Publishing place	American Chemical Society
Document type	Article
ISSN	1520-5207
DOI	10.1021/acs.jpcb.1c07749
Database	NAL-Catalogue (AGRICOLA)

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