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Influence of conformational change of chain unit on the intrinsic negative thermal expansion of polymers

Chinese Chemical Letters 2021年第4期32卷 1515-1518页

作者： Qiangsheng Sun Ke Jin Yuhui Huang Jia Guo Thanyada Rungrotmongkol Phornphimon Maitarad Changchun Wang State Key Laboratory of Molecular Engineering of Polymers and Department of Macromolecular Science Fudan UniversityShanghai 200433.China Biocatalyst and Environmental Biotechnology Research Unit Department of BiochemistryFaculty of Science and Program in Bioinformatics and Computational BiologyGraduate SchoolChulalongkom UniversityBangkok 10330Thailand Research Center of Nano Science and Technology Shanghai UniversityShanghai 200444China

Negative thermal expansion(NTE) behavior has roused wide interest for the control of thermomechanical properties of functional *** NTE behaviors have been found in kinds of compounds,it remains challenging for polymers to achieve intrinsic NTE *** this work,we systematically studied the conformational change of dibenzocyclooctadiene(DBCOD) derivatives between chair(C) and twist-boat(TB) forms based on density-functional theo ry(DFT) calculations,and found clear evidence of the relationship between the structure of DBCOD units and the thermal contraction behavior of the related *** order to obtain the polymer with NTE property,two conditions should be met for the thermal contracting DBCOD related units as follows:(i) the TB conformation can turn into C conformation as the temperature increases,and(ii) the volume of C conformation is smaller than that of TB *** rule should offer a guidance to exploration of the new intrinsic NTE polymers in the future.

关键词： Negative thermal expansion Conformational change Polyarylamides Density-functional theory Dibenzocyclooctadiene

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A Flow Artist for High-Dimensional Cellular Data

A Flow Artist for High-Dimensional Cellular Data

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IEEE Workshop on Machine Learning for Signal Processing

作者： Kincaid MacDonald Dhananjay Bhaskar Guy Thampakkul Nhi Nguyen Joia Zhang Michael Perlmutter Ian Adelstein Smita Krishnaswamy Department of Mathematics Yale University Department of Genetics Yale School of Medicine Department of Computer Science Yale University Department of Mathematics Pomona College Applied Mathematics Program Yale University Department of Statistics University of Washington Department of Mathematics Boise State University Computational Biology and Bioinformatics Program Yale University

We consider the problem of embedding point cloud data sampled from an underlying manifold with an associated flow or velocity. Such data arises in many contexts where static snapshots of dynamic entities are measured, including in high-throughput biology such as single-cell transcriptomics. Existing embedding techniques either do not utilize velocity information or embed the coordinates and velocities independently, i.e., they either impose velocities on top of an existing point embedding or embed points within a prescribed vector field. Here we present FlowArtist, a neural network that embeds points while jointly learning a vector field around the points. The combination allows FlowArtist to better separate and visualize velocity-informed structures. Our results, on toy datasets and single-cell RNA velocity data, illustrate the value of utilizing coordinate and velocity information in tandem for embedding and visualizing high-dimensional data.

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Construction and Characterization of a Novel Recombinant Attenuated and Replication-Deficient Candidate Human Adenovirus Type 3 Vaccine:"Adenovirus Vaccine Within an Adenovirus Vector"

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Virologica Sinica 2021年第3期36卷 354-364页

作者： Yuqian Yan Shuping Jing Liqiang Feng Jing Zhang Zhiwei Zeng Min Li Shan Zhao Junxian Ou Wendong Lan Wenyi Guan Xiaowei Wu Jianguo Wu Donald Seto Qiwei Zhang Guangdong Provincial Key Laboratory of Tropical Disease Research School of Public HealthSouthern Medical UniversityGuangzhou 510515China Microbiological Laboratory Zhuhai Center for Disease Control and PreventionZhuhai 519000China Guangzhou Institutes of Biomedicine and Health Chinese Academy of SciencesGuangzhou 510530China Guangdong Provincial Key Laboratory of Virology Institute of Medical MicrobiologyJinan UniversityGuangzhou 510632China Bioinformatics and Computational Biology Program School of Systems BiologyGeorge Mason UniversityManassasVA 20110USA

Human adenoviruses(HAd Vs)are highly contagious and result in large number of acute respiratory disease(ARD)cases with severe morbidity and *** adenovirus type 3(HAd V-3)is the most common type that causes ARD outbreaks in Asia,Europe,and the ***,there is currently no vaccine approved for its general *** hexon protein contains the main neutralizing epitopes,provoking strong and lasting *** this study,a novel recombinant and attenuated adenovirus vaccine candidate against HAd V-3 was constructed based on a commercially-available replication-defective HAd V-5 gene therapy and vaccine *** entire HAd V-3 hexon gene was integrated into the E1 region of the vector by homologous recombination using a bacterial *** resultant recombinants expressing the HAd V-3 hexon protein were rescued in AD293 cells,identified and characterized by RT-PCR,Western blots,indirect immunofluorescence,and electron *** potential vaccine candidate had a similar replicative efficacy as the wild-type HAd V-3 ***,and importantly,the vaccine strain had been rendered replication-defective and was incapable of replication in A549 cells after more than twentygeneration passages in AD293 *** represents a significant safety *** mice immunized both intranasally and intramuscularly by this vaccine candidate raised significant neutralizing antibodies against HAd ***,this recombinant,attenuated,and safe adenovirus vaccine is a promising HAd V-3 vaccine *** strategy of using a clinically approved and replication-defective HAd V-5 vector provides a novel approach to develop universal adenovirus vaccine candidates against all the other types of adenoviruses causing ARDs and perhaps other adenovirus-associated diseases.

关键词： Adenovirus vaccine Human adenovirus type 3(HAdV-3) Replication-deficient adenovirus vector Immunity in BALB/c mice Recombination

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Scalable On-Chain Storage and Querying for Biomedical Certificates: A Blockchain Solution for Large Data Handling

SSRN

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SSRN 2024年

作者： Ni, Eric Knight, Elizabeth Gerstein, Mark Program in Computational Biology and Bioinformatics Yale University 100 College Street New HavenCT06511 United States Department of Molecular Biophysics & Biochemistry Yale University 266 Whitney Avenue New HavenCT06511 United States Yale School of Medicine 333 Cedar Street New HavenCT06510 United States

Blockchain technology is gaining increased traction in the biomedical sector due to its ability to improve trust and reduce the risk of fraud and errors in the handling of health data. However, the large volume of biomedical datasets has slowed its adoption due to poor scalability. This challenge is especially relevant for applications that rely on blockchain’s strong immutability by storing data directly on-chain. Here, we demonstrate the potential of blockchain to create a secure and trustless environment for managing large on-chain records. Specifically, we detail an efficient, index-based approach for storing data on the Ethereum blockchain. We show that insertion and retrieval speeds remain nearly constant relative to database size, scaling linearly with the amount of data processed. Additionally, we achieve substantial efficiency gains through low-level assembly optimizations on the Ethereum Virtual Machine, underscoring the limitations of the Solidity compiler. Finally, we illustrate this approach through a practical case study, designing a smart contract for storing and querying training certificates on the Ethereum blockchain. Our solution achieves ~2x faster data insertion, ~500x faster retrieval, ~60% lower gas costs, and 50% lower storage usage compared to baseline methods. It won first place for track 1 of the 2022 iDASH secure genome analysis competition. We also demonstrate that this solution readily adapts to other data types, enabling efficient on-chain storage and retrieval of text, RNA-seq, or biomedical image data. © 2024, The Authors. All rights reserved.

关键词： Chains

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Rationally designed antimicrobial peptides with high selectivity and efficiency against phytopathogenic Ralstonia solanecearum

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Science of the Total Environment 2025年 976卷 179354页

作者： Manik, Melvalia Cristin Darai, Nitchakan Rungrotmongkol, Thanyada Duan, Lian Harada, Ryuhei Shigeta, Yasuteru Hengphasatporn, Kowit Vangnai, Alisa S. Biotechnology Program Faculty of Science Chulalongkorn University Bangkok10330 Thailand Futuristic Science Research Center School of Science Walailak University Nakhon Si Thammarat80160 Thailand Drug and Cosmetics Excellence Center Walailak University Thasala Nakhon Si Thammarat80160 Thailand Program in Bioinformatics and Computational Biology Chulalongkorn University Bangkok10330 Thailand Center for Computational Sciences University of Tsukuba 1-1-1 Tennodai Ibaraki Tsukuba305-8577 Japan Center of Excellence in Biocatalyst and Sustainable Biotechnology Faculty of Science Chulalongkorn University Bangkok10330 Thailand Department of Biochemistry Faculty of Science Chulalongkorn University Bangkok10330 Thailand

Ralstonia solanacearum, the causative agent of bacterial wilt, poses a global threat to agriculture, necessitating urgent and sustainable solutions as traditional methods lose efficacy. This study developed WRF-13, a synthetic antimicrobial peptide (AMP) designed to mimic natural AMPs, exhibiting potent antibacterial and anti-biofilm activity with high specificity against R. solanacearum. Mechanistic studies, including microscopy and computational analyses, demonstrated that WRF-13 disrupts the bacterial membrane. WRF-13 remained stable across a wide pH (5–8) and temperature (25–50 °C) range, essential for field applications, and showed no detectable toxicity to mammalian or plant cells at elevated concentrations. Greenhouse trials confirmed its efficacy in reducing bacterial wilt severity up to 65 %, highlighting its potential to protect crops from R. solanacearum infection. Overall, this study highlights WRF-13 as a targeted solution for managing bacterial wilt and advancing sustainable agriculture. © 2025 Elsevier B.V.

关键词： Antimicrobial peptides Bacterial wilt Crop protection In silico-peptide design Ralstonia solanacearum

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Gumbel-Softmax Flow Matching with Straight-Through Guidance for Controllable Biological Sequence Generation

arXiv

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arXiv 2025年

作者： Tang, Sophia Zhang, Yinuo Tong, Alexander Chatterjee, Pranam Department of Biomedical Engineering Duke University United States Management and Technology Program University of Pennsylvania United States Center of Computational Biology Duke-NUS Medical School Singapore Mila Quebec AI Institute Canada Université de Montréal Canada Department of Computer Science Duke University United States Department of Biostatistics and Bioinformatics Duke University United States

Flow matching in the continuous simplex has emerged as a promising strategy for DNA sequence design, but struggles to scale to higher simplex dimensions required for peptide and protein generation. We introduce Gumbel-Softmax Flow and Score Matching, a generative framework on the simplex based on a novel Gumbel-Softmax interpolant with a time-dependent temperature. Using this interpolant, we introduce Gumbel-Softmax Flow Matching by deriving a parameterized velocity field that transports from smooth categorical distributions to distributions concentrated at a single vertex of the simplex. We alternatively present Gumbel-Softmax Score Matching which learns to regress the gradient of the probability density. Our framework enables high-quality, diverse generation and scales efficiently to higher-dimensional simplices. To enable training-free guidance, we propose Straight-Through Guided Flows (STGFlow), a classifier-based guidance method that leverages straight-through estimators to steer the unconditional velocity field toward optimal vertices of the simplex. STGFlow enables efficient inference-time guidance using classifiers pre-trained on clean sequences, and can be used with any discrete flow method. Together, these components form a robust framework for controllable de novo sequence generation. We demonstrate state-of-the-art performance in conditional DNA promoter design, sequence-only protein generation, and target-binding peptide design for rare disease treatment. © 2025, CC BY-NC-ND.

关键词： Velocity distribution

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Solvatochromic biosensor reveals conformational changes of single molecules in living cells

Solvatochromic biosensor reveals conformational changes of s...

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2022生物物理大会

作者： Bei Liu Nicholas K.Pinkin Frederico M.Pimenta Shiqiong Hu Saygin Gulec Timothy C.Elston Klaus M.Hahn National Biomedical Imaging Center Peking University School of Future Technology Department of Pharmacology University of North Carolina at Chapel Hill School of Medicine Curriculum in Bioinformatics and Computational Biology University of North Carolina at Chapel Hill Computational Medicine Program University of North Carolina at Chapel Hill

Revealing the activity or conformation while following the diffusion of individual proteins inside living cells is challenging, demanding biosensors that are sensitive,easy to deploy, and versatile. GTPases are switch... 详细信息

关键词： Solvatochromic biosensor reveals conformational changes of single molecules in living cells

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Structural insights into the role of N-terminal integrity in PhoSL for core-fucosylated N-glycan recognition

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International Journal of Biological Macromolecules 2024年 255卷 128309页

作者： Lou, Yuan-Chao Tu, Cheng-Fen Chou, Chun-Chi Yeh, Hsin-Hong Chien, Chia-Yu Sadotra, Sushant Chen, Chinpan Yang, Ruey-Bing Hsu, Chun-Hua Institute of Biomedical Sciences Academia Sinica Taipei115 Taiwan Department of Agricultural Chemistry National Taiwan University Taipei106 Taiwan Chemical Biology and Molecular Biophysics Taiwan International Graduate Program Academia Sinica Taipei115 Taiwan Institute of Bioinformatics and Structural Biology National Tsing Hua University Hsinchu300 Taiwan Biomedical Translation Research Center Academia Sinica Taipei115 Taiwan Ph.D. Program in Drug Discovery and Development Industry College of Pharmacy Taipei Medical University Taipei110 Taiwan Genome and Systems Biology Degree Program National Taiwan University and Academia Sinica Taipei106 Taiwan Institute of Biochemical Sciences National Taiwan University Taipei106 Taiwan Center for Computational and Systems Biology National Taiwan University Taipei106 Taiwan

PhoSL (Pholiota squarrosa Lectin) has an exceptional binding affinity for biomolecules with core-fucosylated N-glycans. This modification involves the addition of fucose to the inner N-acetylglucosamine within the N-glycan structure and is known to influence many physiological processes. Nevertheless, the molecular interactions underlying high-affinity binding of native PhoSL to core-fucosylated N-glycans remain largely unknown. In this study, we devised a strategy to produce PhoSL with the essential structural characteristics of the native protein (n-PhoSL). To do so, a fusion protein was expressed in E. coli and purified. Then, enzymatic cleavage and incubation with glutathione were utilized to recapitulate the native primary structure and disulfide bonding pattern. Subsequently, we identified the residues crucial for n-PhoSL binding to core-fucosylated chitobiose (N2F) via NMR spectroscopy. Additionally, crystal structures were solved for both apo n-PhoSL and its N2F complex. These analyses suggested a pivotal role of the N-terminal amine in maintaining the integrity of the binding pocket and actively contributing to core-fucose recognition. In support of this idea, the inclusion of additional residues at the N-terminus considerably reduced binding affinity and PhoSL cytotoxicity toward breast cancer cells. Taken together, these findings can facilitate the utilization of PhoSL in basic research, diagnostics and therapeutic strategies. © 2023 Elsevier B.V.

关键词： Proteins

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Quantum variational autoencoder utilizing regularized mixed-state latent representations

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Physical Review A 2025年第4期111卷 042416-042416页

作者： Gaoyuan Wang Jonathan Warrell Prashant S. Emani Mark Gerstein Program in Computational Biology and Bioinformatics Yale University New Haven Connecticut 06520 USA Department of Molecular Biophysics and Biochemistry Yale University New Haven Connecticut 06520 USA NEC Laboratories America Princeton New Jersey 08540 USA Department of Computer Science Yale University New Haven Connecticut 06520 USA Department of Statistics & Data Science Yale University New Haven Connecticut 06520 USA Department of Biomedical Informatics & Data Science Yale University New Haven Connecticut 06520 USA

A major challenge in near-term quantum computing is its application to large real-world datasets due to scarce quantum hardware resources. One approach to enabling tractable quantum models for such datasets involves finding low-dimensional representations that preserve essential information for downstream analysis. In classical machine learning, variational autoencoders (VAEs) facilitate efficient data compression, representation learning for subsequent tasks, and novel data generation. However, no quantum model has been proposed that exactly captures all of these features for direct application to quantum data on quantum computers. Some existing quantum models for data compression lack regularization of latent representations, thus preventing direct use for generation and control of generalization. Others are hybrid models with only some internal quantum components, impeding direct training on quantum data. To address this, we present a fully quantum framework, ζ-QVAE, which encompasses all the capabilities of classical VAEs and can be directly applied to map both classical and quantum data to a lower-dimensional space, while effectively reconstructing much of the original state from it. Our model utilizes regularized mixed states to attain optimal latent representations. It accommodates various divergences for reconstruction and regularization. Furthermore, by accommodating mixed states at every stage, it can utilize the full data density matrix and allow for a training objective defined on probabilistic mixtures of input data. Doing so, in turn, makes efficient optimization possible and has potential implications for private and federated learning. In addition to exploring the theoretical properties of ζ-QVAE, we demonstrate its performance on representative genomics and synthetic data. Our results indicate that ζ-QVAE consistently learns representations that better utilize the capacity of the latent space and exhibits similar or better performance compared with

关键词： Quantum computers

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Mutually beneficial confluence of structure-based modeling of protein dynamics and machine learning methods

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Current Opinion in Structural biology 2023年 78卷 102517页

作者： Banerjee, Anupam Saha, Satyaki Tvedt, Nathan C. Yang, Lee-Wei Bahar, Ivet Computational and Systems Biology University of Pittsburgh School of Medicine Pittsburgh 15261 PA United States Computational and Applied Mathematics and Statistics The College of William and Mary Williamsburg 23185 VA United States Institute of Bioinformatics and Structural Biology and PhD Program in Biomedical Artificial Intelligence National Tsing Hua University Hsinchu 300044 Taiwan Physics Division National Center for Theoretical Sciences Taipei 106319 Taiwan

Proteins sample an ensemble of conformers under physiological conditions, having access to a spectrum of modes of motions, also called intrinsic dynamics. These motions ensure the adaptation to various interactions in the cell, and largely assist in, if not determine, viable mechanisms of biological function. In recent years, machine learning frameworks have proven uniquely useful in structural biology, and recent studies further provide evidence to the utility and/or necessity of considering intrinsic dynamics for increasing their predictive ability. Efficient quantification of dynamics-based attributes by recently developed physics-based theories and models such as elastic network models provides a unique opportunity to generate data on dynamics for training ML models towards inferring mechanisms of protein function, assessing pathogenicity, or estimating binding affinities. © 2022 The Authors

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