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Molecular Tissue Responses to Mechanical Loading
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Molecular Tissue Responses to Mechanical Loading

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Biophysics".

Deadline for manuscript submissions: closed (30 June 2021) | Viewed by 21528

Special Issue Editors

Prof. Dr. Joseph Orgel

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Guest Editor
Department of Biology, Department of Biomedical Engineering, The Center for Molecular Study of Condensed Soft Matter, Illinois Institute of Technology, Chicago, IL 60616, USA
Interests: protein structure; X-ray diffraction; collagen; extracellular matrix; neuroscience; traumatic brain injury
Special Issues, Collections and Topics in MDPI journals
Ms. Ashley Eidsmore

E-Mail
Guest Editor
Electrical Engineer & Brain Injury Researcher U.S. Army Combat Capabilities Development Command Army Research Laboratory (CCDC-ARL)
Interests: brain injury; neuronal networks; signal processing; computational modeling; bioinformatics; molecular biophysics; structure-function relationships; neurocognition; medical imaging; biosystems, and machine learning

Special Issue Information

Dear Colleagues,

Molecular changes to the native structures of neurological and connective tissues are key occurrences in injury and disease. Characterization of what these changes are and when they occur may yield significant insight into diagnosis and remediation of TBI, concussion, strains tears and impact injuries in sports, blast and ballistic circumstances, joint wear and arthritis, heart ventricular failure, and damage to vascular system, which are among only some of the subject areas that may be addressed under this organizing principle. The focus would be to draw methodology that, while concentrating on characterization as free from technique, introducing artifacts and bias where possible, would embrace the drive and need for both an increased computation component to investigations and/or increased awareness by experimentalists of the needs of computationally-driven investigations. This is so that in general, practitioners in the space of molecular science and medicine may more rapidly advance their investigations through a combined molecular and computational approach both individually and as a field of concentration.

Prof. Dr. Joseph Orgel
Ms. Ashley Eidsmore
Guest Editors

Manuscript Submission Information

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Published Papers (5 papers)

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Editorial

Jump to: Research

4 pages, 709 KiB  
Editorial
Molecular Tissue Responses to Mechanical Loading
by Joseph P. R. O. Orgel
Int. J. Mol. Sci. 2022, 23(4), 2074; https://doi.org/10.3390/ijms23042074 - 14 Feb 2022
Viewed by 6191
Abstract
The intention of this special edition is to highlight the benefits of a holistic approach to computational and experimental approaches in the context of aiding the diagnosis and remediation of disease and injury, especially in neurological and connective tissues and organs [...] Full article
(This article belongs to the Special Issue Molecular Tissue Responses to Mechanical Loading)
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Research

Jump to: Editorial

11 pages, 2241 KiB  
Article
Contrasting Local and Macroscopic Effects of Collagen Hydroxylation
by Sameer Varma, Joseph P. R. O. Orgel and Jay D. Schieber
Int. J. Mol. Sci. 2021, 22(16), 9068; https://doi.org/10.3390/ijms22169068 - 23 Aug 2021
Cited by 6 | Viewed by 2601
Abstract
Collagen is heavily hydroxylated. Experiments show that proline hydroxylation is important to triple helix (monomer) stability, fibril assembly, and interaction of fibrils with other molecules. Nevertheless, experiments also show that even without hydroxylation, type I collagen does assemble into its native D-banded fibrillar [...] Read more.
Collagen is heavily hydroxylated. Experiments show that proline hydroxylation is important to triple helix (monomer) stability, fibril assembly, and interaction of fibrils with other molecules. Nevertheless, experiments also show that even without hydroxylation, type I collagen does assemble into its native D-banded fibrillar structure. This raises two questions. Firstly, even though hydroxylation removal marginally affects macroscopic structure, how does such an extensive chemical change, which is expected to substantially reduce hydrogen bonding capacity, affect local structure? Secondly, how does such a chemical perturbation, which is expected to substantially decrease electrostatic attraction between monomers, affect collagen’s mechanical properties? To address these issues, we conduct a benchmarked molecular dynamics study of rat type I fibrils in the presence and absence of hydroxylation. Our simulations reproduce the experimental observation that hydroxylation removal has a minimal effect on collagen’s D-band length. We also find that the gap-overlap ratio, monomer width and monomer length are minimally affected. Surprisingly, we find that de-hydroxylation also has a minor effect on the fibril’s Young’s modulus, and elastic stress build up is also accompanied by tightening of triple-helix windings. In terms of local structure, de-hydroxylation does result in a substantial drop (23%) in inter-monomer hydrogen bonding. However, at the same time, the local structures and inter-monomer hydrogen bonding networks of non-hydroxylated amino acids are also affected. It seems that it is this intrinsic plasticity in inter-monomer interactions that preclude fibrils from undergoing any large changes in macroscopic properties. Nevertheless, changes in local structure can be expected to directly impact collagen’s interaction with extra-cellular matrix proteins. In general, this study highlights a key challenge in tissue engineering and medicine related to mapping collagen chemistry to macroscopic properties but suggests a path forward to address it using molecular dynamics simulations. Full article
(This article belongs to the Special Issue Molecular Tissue Responses to Mechanical Loading)
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24 pages, 4292 KiB  
Article
Functional Grading of a Transversely Isotropic Hyperelastic Model with Applications in Modeling Tricuspid and Mitral Valve Transition Regions
by Rajarshi Roy, Eric Warren, Jr., Yaoyao Xu, Caleb Yow, Rama S. Madhurapantula, Joseph P. R. O. Orgel and Kevin Lister
Int. J. Mol. Sci. 2020, 21(18), 6503; https://doi.org/10.3390/ijms21186503 - 5 Sep 2020
Cited by 3 | Viewed by 2885
Abstract
Surgical simulators and injury-prediction human models require a combination of representative tissue geometry and accurate tissue material properties to predict realistic tool–tissue interaction forces and injury mechanisms, respectively. While biological tissues have been individually characterized, the transition regions between tissues have received limited [...] Read more.
Surgical simulators and injury-prediction human models require a combination of representative tissue geometry and accurate tissue material properties to predict realistic tool–tissue interaction forces and injury mechanisms, respectively. While biological tissues have been individually characterized, the transition regions between tissues have received limited research attention, potentially resulting in inaccuracies within simulations. In this work, an approach to characterize the transition regions in transversely isotropic (TI) soft tissues using functionally graded material (FGM) modeling is presented. The effect of nonlinearities and multi-regime nature of the TI model on the functional grading process is discussed. The proposed approach has been implemented to characterize the transition regions in the leaflet (LL), chordae tendinae (CT) and the papillary muscle (PM) of porcine tricuspid valve (TV) and mitral valve (MV). The FGM model is informed using high resolution morphological measurements of the collagen fiber orientation and tissue composition in the transition regions, and deformation characteristics predicted by the FGM model are numerically validated to experimental data using X-ray diffraction imaging. The results indicate feasibility of using the FGM approach in modeling soft-tissue transitions and has implications in improving physical representation of tissue deformation throughout the body using a scalable version of the proposed approach. Full article
(This article belongs to the Special Issue Molecular Tissue Responses to Mechanical Loading)
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15 pages, 12216 KiB  
Article
Ultrastructural Location and Interactions of the Immunoglobulin Receptor Binding Sequence within Fibrillar Type I Collagen
by Jie Zhu, Rama S. Madhurapantula, Aruna Kalyanasundaram, Tanya Sabharwal, Olga Antipova, Sandra W. Bishnoi and Joseph P. R. O. Orgel
Int. J. Mol. Sci. 2020, 21(11), 4166; https://doi.org/10.3390/ijms21114166 - 11 Jun 2020
Cited by 13 | Viewed by 5113
Abstract
Collagen type I is a major constituent of animal bodies. It is found in large quantities in tendon, bone, skin, cartilage, blood vessels, bronchi, and the lung interstitium. It is also produced and accumulates in large amounts in response to certain inflammations such [...] Read more.
Collagen type I is a major constituent of animal bodies. It is found in large quantities in tendon, bone, skin, cartilage, blood vessels, bronchi, and the lung interstitium. It is also produced and accumulates in large amounts in response to certain inflammations such as lung fibrosis. Our understanding of the molecular organization of fibrillar collagen and cellular interaction motifs, such as those involved with immune-associated molecules, continues to be refined. In this study, antibodies raised against type I collagen were used to label intact D-periodic type I collagen fibrils and observed with atomic force microscopy (AFM), and X-ray diffraction (XRD) and immunolabeling positions were observed with both methods. The antibodies bind close to the C-terminal telopeptide which verifies the location and accessibility of both the major histocompatibility complex (MHC) class I (MHCI) binding domain and C-terminal telopeptide on the outside of the collagen fibril. The close proximity of the C-telopeptide and the MHC1 domain of type I collagen to fibronectin, discoidin domain receptor (DDR), and collagenase cleavage domains likely facilitate the interaction of ligands and receptors related to cellular immunity and the collagen-based Extracellular Matrix. Full article
(This article belongs to the Special Issue Molecular Tissue Responses to Mechanical Loading)
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16 pages, 3969 KiB  
Article
Advanced Methodology and Preliminary Measurements of Molecular and Mechanical Properties of Heart Valves under Dynamic Strain
by Rama S. Madhurapantula, Gabriel Krell, Berenice Morfin, Rajarshi Roy, Kevin Lister and Joseph P.R.O. Orgel
Int. J. Mol. Sci. 2020, 21(3), 763; https://doi.org/10.3390/ijms21030763 - 24 Jan 2020
Cited by 9 | Viewed by 3595
Abstract
Mammalian heart valves are soft tissue assemblies with multi-scale material properties. This is because they are constructs comprising both muscle and non-contractile extracellular matrix proteins (such as collagens and proteoglycans) and transition regions where one form of tissue structure becomes another, significantly different [...] Read more.
Mammalian heart valves are soft tissue assemblies with multi-scale material properties. This is because they are constructs comprising both muscle and non-contractile extracellular matrix proteins (such as collagens and proteoglycans) and transition regions where one form of tissue structure becomes another, significantly different form. The leaflets of the mitral and tricuspid valves are connected to chordae tendinae which, in turn, bind through papillary muscles to the cardiac wall of the ventricle. The transition regions between these tissue subsets are complex and diffuse. Their material composition and mechanical properties have not been previously described with both micro and nanoscopic data recorded simultaneously, as reported here. Annotating the mechanical characteristics of these tissue transitions will be of great value in developing novel implants, improving the state of the surgical simulators and advancing robot-assisted surgery. We present here developments in multi-scale methodology that produce data that can relate mechanical properties to molecular structure using scanning X-ray diffraction. We correlate these data to corresponding tissue level (macro and microscopic) stress and strain, with particular emphasis on the transition regions and present analyses to indicate points of possible failure in these tissues. Full article
(This article belongs to the Special Issue Molecular Tissue Responses to Mechanical Loading)
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