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arXiv 2023年

作者： Kilaj, Ardita Käser, Silvan Wang, Jia Straňák, Patrik Schwilk, Max Xu, Lei von Lilienfeld, O. Anatole Küpper, Jochen Meuwly, Markus Willitsch, Stefan Department of Chemistry University of Basel Klingelbergstrasse 80 Basel4056 Switzerland Center for Free-Electron Laser Science CFEL Deutsches Elektronen-Synchrotron DESY Notkestr. 85 Hamburg22607 Germany Vector Institute for Artificial Intelligence TorontoONM5S 1M1 Canada Departments of Chemistry Materials Science and Engineering and Physics University of Toronto St. George Campus TorontoONM5S 3H6 Canada Machine Learning Group Technische Universität Berlin Berlin10587 Germany Berlin Institute for the Foundations of Learning and Data BIFOLD Germany Department of Physics Universität Hamburg Luruper Chaussee 149 Hamburg22761 Germany Department of Chemistry Universität Hamburg Martin-Luther-King-Platz 6 Hamburg20146 Germany Center for Ultrafast Imaging Universität Hamburg Luruper Chaussee 149 Hamburg22761 Germany Department of Chemistry Brown University ProvidenceRI02912 United States

Recent advances in experimental methodology enabled studies of the quantum-state- and conformational dependence of chemical reactions under precisely controlled conditions in the gas phase. Here, we generated samples of selected gauche and s-trans 2,3-dibromobutadiene (DBB) by electrostatic deflection in a molecular beam and studied their reaction with Coulomb crystals of laser-cooled Ca+ ions in an ion trap. The rate coefficients for the total reaction were found to strongly depend on both the conformation of DBB and the electronic state of Ca+. In the (4p) 2P1/2 and (3d) 2D3/2 excited states of Ca+, the reaction is capture-limited and faster for the gauche conformer due to long-range ion-dipole interactions. In the (4s) 2S1/2 ground state of Ca+, the reaction rate for s-trans DBB still conforms with the capture limit, while that for gauche DBB is strongly suppressed. The experimental observations were analysed with the help of adiabatic capture theory, ab-initio calculations and reactive molecular dynamics simulations on a machine-learned full-dimensional potential energy surface of the system. The theory yields near-quantitative agreement for s-trans-DBB, but overestimates the reactivity of the gauche- conformer compared to the experiment. The present study points to the important role of molecular geometry even in strongly reactive exothermic systems and illustrates striking differences in the reactivity of individual conformers in gas-phase ion-molecule reactions. © 2023, CC BY-SA.

关键词： Electronic states

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Correction to: Development and clinical validation of inertial sensor-based gait-clustering methods in Parkinson's disease

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Journal of neuroengineering and rehabilitation 2019年第1期16卷 98页

作者： An Nguyen Nils Roth Nooshin Haji Ghassemi Julius Hannink Thomas Seel Jochen Klucken Heiko Gassner Bjoern M Eskofier Machine Learning and Data Analytics Lab Department of Computer Science Friedrich-Alexander-University Erlangen-Nürnberg (FAU) Carl-Thiersch-Straße 2b 91052 Erlangen Germany. an.nguyen@fau.de. Machine Learning and Data Analytics Lab Department of Computer Science Friedrich-Alexander-University Erlangen-Nürnberg (FAU) Carl-Thiersch-Straße 2b 91052 Erlangen Germany. Control Systems Group Department of Electrical Engineering and Computer Science Technische Universität Berlin (TUB) Einsteinufer 17 10587 Berlin Germany. Department of Molecular Neurology University Hospital Erlangen Friedrich-Alexander University Erlangen-Nürnberg (FAU) Schwabachanlage 6 91054 Erlangen Germany.

The original article [1] contained an error whereby Fig. 6 contained a minor shading glitch affecting its presentation. This has now been corrected.

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A principled framework to assess the information-theoretic fitness of brain functional sub-circuits

arXiv

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arXiv 2024年

作者： Duong-Tran, Duy Nguyen, Nghi Mu, Shizhuo Chen, Jiong Bao, Jingxuan Xu, Frederick Garai, Sumita Cadena-Pico, Jose Kaplan, Alan David Chen, Tianlong Zhao, Yize Shen, Li Goñi, Joaquín Perelman School of Medicine University of Pennsylvania PhiladelphiaPA United States Department of Mathematics United States Naval Academy AnnapolisMD United States Gonda Multidisciplinary Brain Research Center Bar-Ilan University Ramat Gan Israel Machine Learning Group Lawrence Livermore National Laboratory LivermoreCA United States Computational Engineering Division Lawrence Livermore National Laboratory LivermoreCA United States Department of Computer Science The University of North Carolina Chapel Hill United States School of Public Health Yale University New HeavenCT United States School of Industrial Engineering Purdue University West LafayetteIN United States Purdue Institute for Integrative Neuroscience Purdue University West LafayetteIN United States Weldon School of Biomedical Engineering Purdue University West LafayetteIN United States

In systems and network neuroscience, many common practices in brain connectomic analysis are often not properly scrutinized. One such practice is mapping a predetermined set of sub-circuits, like functional networks (FNs), onto subjects’ functional connectomes (FCs) without adequately assessing the information-theoretic appropriateness of the partition. Another practice that goes unchallenged is thresholding weighted FCs to remove spurious connections without justifying the chosen threshold. This paper leverages recent theoretical advances in Stochastic Block Models (SBMs) to formally define and quantify the information-theoretic fitness (e.g., prominence) of a predetermined set of FNs when mapped to individual FCs under different fMRI task conditions. Our framework allows for evaluating any combination of FC granularity, FN partition, and thresholding strategy, thereby optimizing these choices to preserve important topological features of the human brain connectomes. By applying to the Human Connectome Project with Schaefer parcellations at multiple levels of granularity, the framework showed that the common thresholding value of 0.25 was indeed information-theoretically valid for group-average FCs despite its previous lack of justification. Our results pave the way for the proper use of FNs and thresholding methods and provide insights for future research in individualized parcellations. © 2024, CC BY.

关键词： Stochastic systems

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The Outcome of the 2022 Landslide4Sense Competition: Advanced Landslide Detection from Multi-Source Satellite Imagery

arXiv

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arXiv 2022年

作者： Ghorbanzadeh, Omid Xu, Yonghao Zhao, Hengwei Wang, Junjue Zhong, Yanfei Zhao, Dong Zang, Qi Wang, Shuang Zhang, Fahong Shi, Yilei Zhu, Xiao Xiang Bai, Lin Li, Weile Peng, Weihang Ghamisi, Pedram Landstraβer Hauptstraβe 5 Vienna1030 Austria The State Key Laboratory of Information Engineering in Surveying Mapping and Remote Sensing Wuhan University 430074 China The School of Artificial Intelligence Xidian University Xian710071 China The Data Science in Earth Observation Technical University of Munich Munich80333 Germany Remote Sensing Technology Technical University of Munich Munich80333 Germany Wessling82234 Germany Munich80333 Germany The State Key Laboratory of Geohazard Prevention and Geoenvironment Protection Chengdu University of Technology No.1 East Third Road Erxianqiao Chenghua District Chengdu610059 China Landstraβer Hauptstraβe 5 Vienna1030 Austria Helmholtz-Zentrum Dresden-Rossendorf Helmholtz Institute Freiberg for Resource Technology Machine Learning Group Chemnitzer Str. 40 Freiberg09599 Germany

The scientific outcomes of the 2022 Landslide4Sense (L4S) competition organized by the Institute of Advanced Research in Artificial Intelligence (IARAI) are presented here. The objective of the competition is to automatically detect landslides based on large-scale multiple sources of satellite imagery collected globally. The 2022 L4S aims to foster interdisciplinary research on recent developments in deep learning (DL) models for the semantic segmentation task using satellite imagery. In the past few years, DL-based models have achieved performance that meets expectations on image interpretation, due to the development of convolutional neural networks (CNNs). The main objective of this article is to present the details and the best-performing algorithms featured in this competition. The winning solutions are elaborated with state-of-the-art models like the Swin Transformer, SegFormer, and U-Net. Advanced machine learning techniques and strategies such as hard example mining, self-training, and mix-up data augmentation are also considered. Moreover, we describe the L4S benchmark data set in order to facilitate further comparisons, and report the results of the accuracy assessment online. The data is accessible on Future Development Leaderboard for future evaluation at https://www. ***/landslide4sense/challenge/, and researchers are invited to submit more prediction results, evaluate the accuracy of their methods, compare them with those of other users, and, ideally, improve the landslide detection results reported in this article. Copyright © 2022, The Authors. All rights reserved.

关键词： Remote sensing

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Harnessing multimodal approaches for depression detection using large language models and facial expressions

Npj mental health research

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Npj mental health research 2024年第1期3卷 66页

作者： Misha Sadeghi Robert Richer Bernhard Egger Lena Schindler-Gmelch Lydia Helene Rupp Farnaz Rahimi Matthias Berking Bjoern M Eskofier Machine Learning and Data Analytics Lab (MaD Lab) Department Artificial Intelligence in Biomedical Engineering (AIBE) Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU) Erlangen 91052 Germany. misha.sadeghi@fau.de. Machine Learning and Data Analytics Lab (MaD Lab) Department Artificial Intelligence in Biomedical Engineering (AIBE) Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU) Erlangen 91052 Germany. Chair of Visual Computing (LGDV) Department of Computer Science Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU) Erlangen 91058 Germany. Chair of Clinical Psychology and Psychotherapy (KliPs) Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU) Erlangen 91052 Germany. Translational Digital Health Group Institute of AI for Health Helmholtz Zentrum München - German Research Center for Environmental Health Neuherberg 85764 Germany.

Detecting depression is a critical component of mental health diagnosis, and accurate assessment is essential for effective treatment. This study introduces a novel, fully automated approach to predicting depression severity using the E-DAIC dataset. We employ Large Language Models (LLMs) to extract depression-related indicators from interview transcripts, utilizing the Patient Health Questionnaire-8 (PHQ-8) score to train the prediction model. Additionally, facial data extracted from video frames is integrated with textual data to create a multimodal model for depression severity prediction. We evaluate three approaches: text-based features, facial features, and a combination of both. Our findings show the best results are achieved by enhancing text data with speech quality assessment, with a mean absolute error of 2.85 and root mean square error of 4.02. This study underscores the potential of automated depression detection, showing text-only models as robust and effective while paving the way for multimodal analysis.

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Big data: Prospects and Challenges

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Vikalpa 2015年第1期40卷 74 - 96页

作者： Janakiraman Moorthy Rangin Lahiri Neelanjan Biswas Dipyaman Sanyal Jayanthi Ranjan Krishnadas Nanath Pulak Ghosh (Coordinator) Director and Professor of Marketing at the Institute of Management Technology Dubai. Earlier he was Professor of Marketing at the IIM Calcutta and IIM Lucknow. He received his PhD from IIM Ahmedabad. His recent research papers were published in the leading scholarly ournals such as Marketing Science British Food Journal Journal of Information Technology Case and Application Research Journal of Database Marketing & Customer Strategy Management. He has wide experience in the banking and investment industry. He was earlier the Global Research and Project Director of the Institute for Customer Relationship Management Atlanta USA. He was the Convener of the prestigious CAT Exam 2011. e-mail: Practice Director leading Atos India's CRM practice while supporting Strategic Business Development for North American Market. With an experience of more than 15 years Rangin has worked extensively as a Business Consultant in Information Technology (Sales Automation Marketing & Service Management area) Customer Data Management and CRM Analytics. e-mail: Business Consultant at Atos with extensive experience in Business Analysis Risk Management Analytics Business Development Presales Solution Ideation on Enterprise Data Management Enterprise Reference Data and Master Data Management area. e-mail: founder and CEO of dono consulting a boutique quantitative analytics and investment research firm. He has worked for leading financial firms in New York and India including Dow Jones Blackstone Sorin Capital (VP Quantitative Modeling) and Thomson Reuters (Head of Real Estate Analytics). A CFA charter holder and Commonwealth Scholar Deep has an MS (Applied Economics) from University of Texas Dallas and an MA (Economics) from Jadavpur University e-mail: Professor in the Information Systems Group of the Institute of Management Technology Ghaziabad. Her PhD is in the field of data mining from Jamia Millia Islamia Central University India. She has published five edited books. She is serving on the editorial b

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Spectroscopic detection of pigments in tissues: correlation with tissue aging and cancer development

Spectroscopic detection of pigments in tissues: correlation ...

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International Conference on Laser Optics

作者： L. M. Oliveira T. M. Gonç alves A. R. Botelho I. S. Martins H. F. Silva I. Carneiro S. Carvalho R. Henrique V. V. Tuchin ISEP Center of Innovation in Engineering and Industrial Technology Porto Portugal Physics Department Polytechnic of Porto - School of Engineering (ISEP) Porto Portugal Department of Electrical and Computer Engineering Porto University - School of Engineering Porto Portugal Department of Pathology and Cancer Biology and Epigenetics Group Portuguese Oncology Institute of Porto Porto Portugal Dept. of Pathological Cytological and Thanatological Anatomy Polytechnic of Porto - School of Health (ESS) Porto Portugal Deptartment of Pathology Santa Luzia Hospital (ULSAM) Viana do Castelo Portugal Dept. of Pat hol. and Molecular Immunology Porto University - Institute of Biomedical Sciences Abel Salazar Porto Portugal Science Medical Center Saratov State University Saratov Russia Laboratory of Laser Molecular Imaging and Machine Learning National Research Tomsk State University Tomsk Russia Laboratory of Laser Diagnostics of Technical and Living Systems Institute of Precision Mechanics and Control FRC &#x2018 Saratov Scientific Centre&#x2019 of the Russian Academy of Sciences Saratov Russia

ISBN: (数字)9781665466646

ISBN: (纸本)9781665466653

The direct calculation of the absorption coefficient spectra of various tissues from spectral measurements allowed to retrieve the contents of melanin and lipofuscin. In the rabbit brain cortex, 1.8 times higher melanin content is explained by the neuron degeneration process. Similar melanin and lipofuscin contents were found in the rabbit pancreas as a result of the tissue aging process. The conversion of 83 % of the melanin in the human normal kidney into lipofuscin in the cancer kidney indicates that lipofuscin can be considered a kidney cancer marker in humans.

关键词： Rabbits Absorption Neurons Lasers Aging Pigments Optics

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Reducing Training data Needs with Minimal Multilevel machine learning (M3L)

arXiv

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arXiv 2023年

作者： Heinen, Stefan Khan, Danish von Rudorff, Guido Falk Karandashev, Konstantin Arrieta, Daniel Jose Arismendi Price, Alastair J.A. Nandi, Surajit Bhowmik, Arghya Hermansson, Kersti Anatole von Lilienfeld, O. Vector Institute for Artificial Intelligence TorontoONM5S 1M1 Canada Department of Chemistry University of Toronto St. George Campus TorontoON Canada University Kassel Department of Chemistry Heinrich-Plett-Str.40 Kassel34132 Germany Heinrich-Plett-Straße 40 Kassel34132 Germany University of Vienna Faculty of Physics Kolingasse 14-16 WienAT-1090 Austria Department of Chemistry-Ångström Laboratory Uppsala University Box 538 UppsalaSE-75121 Sweden Acceleration Consortium University of Toronto 80 St George St TorontoONM5S 3H6 Canada Departments of Chemistry University of Toronto St. George Campus TorontoON Canada Department of Energy Conversion and Storage DTU Anker Engelunds Vej Kgs. LyngbyDK-2800 Denmark Department of Materials Science and Engineering University of Toronto St. George campus TorontoON Canada Department of Physics University of Toronto St. George campus TorontoON Canada Machine Learning Group Technische Universität Berlin Berlin Institute for the Foundations of Learning and Data Berlin Germany

For many machine learning applications in science, data acquisition, not training, is the bottleneck even when avoiding experiments and relying on computation and simulation. Correspondingly, and in order to reduce cost and carbon footprint, training data efficiency is key. We introduce minimal multilevel machine learning (M3L) which optimizes training data set sizes using a loss function at multiple levels of reference data in order to minimize a combination of prediction error with overall training data acquisition costs (as measured by computational wall-times). Numerical evidence has been obtained for calculated atomization energies and electron affinities of thousands of organic molecules at various levels of theory including HF, MP2, DLPNO-CCSD(T), DFHFCABS, PNOMP2F12, and PNOCCSD(T)F12, and treating tens with basis sets TZ, cc-pVTZ, and AVTZF12. Our M3L benchmarks for reaching chemical accuracy in distinct chemical compound sub-spaces indicate substantial computational cost reductions by factors of ∼ 1.01, 1.1, 3.8, 13.8 and 25.8 when compared to heuristic sub-optimal multilevel machine learning (M2L) for the data sets QM7b, QM9LCCSD(T), EGP, QM9CCSD(T)AE , and QM9CCSD(T)EA , respectively. Furthermore, we use M2L to investigate the performance for 76 density functionals when used within multilevel learning and building on the following levels drawn from the hierarchy of Jacobs Ladder: LDA, GGA, mGGA, and hybrid functionals. Within M2L and the molecules considered, mGGAs do not provide any noticeable advantage over GGAs. Among the functionals considered and in combination with LDA, the three on average top performing GGA and Hybrid levels for atomization energies on QM9 using M3L correspond respectively to PW91, KT2, B97D, and τ-HCTH, B3LYP∗(VWN5), TPSSH. © 2023, CC0.

关键词： Carbon footprint

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Complementary App-Based Yoga Home Exercise Therapy for Patients With Axial Spondyloarthritis: Usability Study

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JMIR Formative Research 2024年 8卷 e57185页

作者： Grube, Lara Petit, Pascal Vuillerme, Nicolas Nitschke, Marlies Nwosu, Obioma Bertrand Knitza, Johannes Krusche, Martin Seifer, Ann-Kristin Eskofier, Bjoern Schett, Georg Morf, Harriet Department of Internal Medicine 3- Rheumatology & Immunology Universitätsklinikum Erlangen Friedrich-Alexander-Universität Erlangen-Nürnberg Erlangen Germany Deutsches Zentrum Immuntherapie Universitätsklinikum Erlangen Friedrich-Alexander-Universität Erlangen-Nürnberg Erlangen Germany AGEIS Université Grenoble Alpes Grenoble France Institut Universitaire de France Paris France LabCom Telecom4Health Orange Labs & Université Grenoble Alpes CNRS Inria Grenoble France Machine Learning and Data Analytics Lab Department Artificial Intelligence in Biomedical Engineering (AIBE) Friedrich-Alexander-Universität Erlangen-Nürnberg Erlangen Germany Institute for Digital Medicine University Hospital of Giessen and Marburg Philipps-University Marburg Marburg Germany III. Department of Medicine University Medical Center Hamburg-Eppendorf Hamburg Germany Translational Digital Health Group Institute of AI for Health German Research Center for Environmental Health Helmholtz Zentrum München Neuherberg Germany

Background: Axial spondyloarthritis (AS) is a chronic inflammatory rheumatic disease characterized by potentially disabling inflammation of the spine and adjacent joints. Regular exercise is a cornerstone of treatment. However, patients with AS currently have little support. YogiTherapy (MaD Lab) is an app developed to support patients with AS by providing instructions for yoga-based home exercise therapy. Objective: This study aimed to evaluate the usability and acceptance of the newly designed YogiTherapy app for patients with AS. Methods: Patients completed the User Version of the Mobile Application Rating Scale (uMARS) and net promoter score (NPS) questionnaires after the app introduction. Wilcoxon Mann-Whitney rank sum test, chi-square test for count data, and correlation analysis were conducted to examine the usability of the app, acceptance, and patient characteristics. Results: A total of 65 patients with AS (33, 51% female;age: mean 43.3, SD 13.6 years) were included in the study from May 2022 to June 2023. Subsequently, the data were analyzed. Usability was rated moderate, with a mean uMARS of 3.35 (SD 0.47) points on a scale from 0 to 5. The highest-rated uMARS dimension was information (mean 3.88, SD 0.63), followed by functionality (mean 3.84, SD 0.87). Females reported a significantly higher uMARS total score than males (mean 3.47, SD 0.48 vs mean 3.23, SD 0.45;P=.03, Vargha and Delaney A [VDA] 0.66, 95% CI 0.53-0.77). The mean average of the NPS was 6.23 (SD 2.64) points (on a scale from 0 to 10), based on 43% (26/65 nonpromoters, 42% (25/65) indifferent, and 15% (9/65) promoters. A total of 7% (5/65) of those surveyed did not answer the question. When applying the NPS formula, the result is –26%. The NPS showed a positive correlation with the usage of mobile apps (r=0.39;P=.02). uMARS functionality was significantly higher rated by patients younger than 41 years (mean 4.17, SD 0.55 vs mean 3.54, SD 1;P<.001;VDA 0.69, 95% CI 0.56-0.80). Patients consi

关键词： adjacent joints ankylosing spondylitis app apps axial spondylarthritis chronic correlation analysis DHA digital health application digital therapeutics DTx eHealth exercise home exercise joint joints patient patient acceptance patients physical exercise rheumatic disease self-assessment spine spondyloarthritis therapy usability usability study Yoga YogiTherapy

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Epitopedia: identifying molecular mimicry between pathogens and known immune epitopes

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ImmunoInformatics 2023年 9卷

作者： Christian A Balbin Janelle Nunez-Castilla Vitalii Stebliankin Prabin Baral Masrur Sobhan Trevor Cickovski Ananda Mohan Mondal Giri Narasimhan Prem Chapagain Kalai Mathee Jessica Siltberg-Liberles Department of Biological Sciences College of Arts Science and Education Florida International University Miami United States Bioinformatics Research Group (BioRG) Knight Foundation School of Computing and Information Sciences Florida International University Miami United States Department of Physics College of Arts Science and Education Florida International University Miami United States Machine Learning and Data Analytics Group (MLDAG) Knight Foundation School of Computing and Information Sciences Florida International University Miami United States Biomolecular Sciences Institute Florida International University Miami United States Department of Human and Molecular Genetics Herbert Wertheim College of Medicine Florida International University Miami United States

Upon infection, foreign antigenic proteins stimulate the host's immune system to produce antibodies targeting the pathogen. These antibodies bind to regions on the antigen called epitopes. Structural similarity (molecular mimicry) of epitopes between an infecting pathogen and host proteins or other pathogenic proteins the host has previously encountered can impact the host immune response to the pathogen and may lead to cross-reactive antibodies. The ability to identify potential regions of molecular mimicry in a pathogen can illuminate immune effects which are especially important to pathogen treatment and vaccine design. Here we present Epitopedia, a software pipeline that facilitates the identification of regions that may exhibit potential three-dimensional molecular mimicry between an antigenic pathogen protein and known immune epitopes as catalogued by the Immune Epitope database (IEDB). Epitopedia is open-source software released under the MIT license and is freely available on GitHub, including a Docker container with all other software dependencies preinstalled. We performed an analysis describing how various secondary structure states, identity between pentapeptide pairs, and identity between the parent sequences of pentapeptide pairs affects RMSD. We found that pentapeptides pairs in a helical conformation had considerably lower RMSD values than those in extended or coil conformations. We also found that RMSD is significantly increased when pentapeptide pairs are from non-homologous sequences.

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