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Protein sequences serve as a natural record of the evolutionary constraints that shape their functional structures. We show that it is possible to use only sequence information to go beyond predicting native structures and global stability…

Biomolecules · Quantitative Biology 2025-07-02 Ezequiel A. Galpern , Ernesto A. Roman , Diego U. Ferreiro

Proteins have evolved to perform diverse cellular functions, from serving as reaction catalysts to coordinating cellular propagation and development. Frequently, proteins do not exert their full potential as monomers but rather undergo…

Biomolecules · Quantitative Biology 2019-10-07 Guido Uguzzoni , Shalini John Lovis , Francesco Oteri , Alexander Schug , Hendrik Szurmant , Martin Weigt

Proteins are macromolecules that perform essential functions in all living organisms. Designing novel proteins with specific structures and desired functions has been a long-standing challenge in the field of bioengineering. Existing…

Biomolecules · Quantitative Biology 2023-03-03 Chence Shi , Chuanrui Wang , Jiarui Lu , Bozitao Zhong , Jian Tang

Studies of how protein fold have shown that the way protein clumps form in the test tube is similar to how proteins form the so-called ``amyloid'' deposits that are the pathological signal of a variety of diseases, among them the memory…

Condensed Matter · Physics 2009-10-31 R. A. Broglia , G. Tiana , S. Pasquali , H. E. Roman , E. Vigezzi

Protein is linked to almost every life process. Therefore, analyzing the biological structure and property of protein sequences is critical to the exploration of life, as well as disease detection and drug discovery. Traditional protein…

Machine Learning · Computer Science 2021-12-08 Yijia Xiao , Jiezhong Qiu , Ziang Li , Chang-Yu Hsieh , Jie Tang

Natural protein sequences somehow encode the structural forms that these molecules adopt. Recent developments in structure-prediction are agnostic to the mechanisms by which proteins fold and represent them as static objects. However, the…

Biomolecules · Quantitative Biology 2025-05-26 Ezequiel A. Galpern , Federico Caamaño , Diego U. Ferreiro

Most cellular phenotypes are genetically complex. Identifying the set of genes that are most closely associated with a specific cellular state is still an open question in many cases. Here we study the transcriptional profile of cellular…

Quantitative Methods · Quantitative Biology 2024-06-21 Alda Sabalic , Victoria Moiseeva , Andres Cisneros , Oleg Deryagin , Eusebio Perdiguero , Pura Muñoz-Canoves , Jordi Garcia-Ojalvo

Proteins are essential for maintaining life. For example, knowing the structure of a protein, cell regulatory mechanisms of organisms can be modeled, supporting the development of disease treatments or the understanding of relationships…

Biomolecules · Quantitative Biology 2019-01-07 Daniel Bonetti , Alexandre Delbem , Dorival Leão , Jochen Einbeck

Genetic interactions confer robustness on cells in response to genetic perturbations. This often occurs through molecular buffering mechanisms that can be predicted using, among other features, the degree of coexpression between genes,…

Quantitative Methods · Quantitative Biology 2017-03-14 Alberto Roverato , Robert Castelo

Using techniques borrowed from statistical physics and neural networks, we determine the parameters, associated with a scoring function, that are chosen optimally to ensure complete success in threading tests in a training set of proteins.…

Soft Condensed Matter · Physics 2009-11-07 Iksoo Chang , Marek Cieplak , Ruxandra I. Dima , Amos Maritan , Jayanth R. Banavar

Protein-protein interactions (PPIs) are associated with various diseases, including cancer, infections, and neurodegenerative disorders. Obtaining three-dimensional structural information on these PPIs serves as a foundation to interfere…

Biomolecules · Quantitative Biology 2024-07-24 Xiaotong Xu , Alexandre M. J. J. Bonvin

Two processes can influence the evolution of protein interaction networks: addition and elimination of interactions between proteins, and gene duplications increasing the number of proteins and interactions. The rates of these processes can…

Statistical Mechanics · Physics 2007-05-23 A. Wagner

External information propagates in the cell mainly through signaling cascades and transcriptional activation, allowing it to react to a wide spectrum of environmental changes. High throughput experiments identify numerous molecular…

Molecular Networks · Quantitative Biology 2011-01-25 M. Bailly-Bechet , C. Borgs , A. Braunstein , J. Chayes , A. Dagkessamanskaia , J. -M. François , R. Zecchina

The characterization of drug-protein interactions is crucial in the high-throughput screening for drug discovery. The deep learning-based approaches have attracted attention because they can predict drug-protein interactions without…

Machine Learning · Computer Science 2020-12-22 QHwan Kim , Joon-Hyuk Ko , Sunghoon Kim , Nojun Park , Wonho Jhe

The relationship between interactions, flexibility and disorder in proteins has been explored from many angles: folding upon binding, flexibility of the core relative to the periphery, entropy changes, etc. In this work, we provide…

Soft Condensed Matter · Physics 2022-11-21 Beatriz Seoane , Alessandra Carbone

Compound-Protein Interaction (CPI) prediction aims to predict the pattern and strength of compound-protein interactions for rational drug discovery. Existing deep learning-based methods utilize only the single modality of protein sequences…

Biomolecules · Quantitative Biology 2024-02-14 Lirong Wu , Yufei Huang , Cheng Tan , Zhangyang Gao , Bozhen Hu , Haitao Lin , Zicheng Liu , Stan Z. Li

Advances in deep learning have opened an era of abundant and accurate predicted protein structures; however, similar progress in protein ensembles has remained elusive. This review highlights several recent research directions towards…

Biomolecules · Quantitative Biology 2025-09-23 Bowen Jing , Bonnie Berger , Tommi Jaakkola

Protein-Protein Interactions (PPIs) perform essential roles in biological functions. Although some experimental techniques have been developed to detect PPIs, they suffer from high false positive and high false negative rates. Consequently,…

Quantitative Methods · Quantitative Biology 2017-12-29 Samaneh Aghajanbaglo , Sobhan Moosavi , Maseud Rahgozar , Amir Rahimi

Popular online enrichment analysis tools from the field of molecular systems biology provide users with the ability to submit their experimental results as gene sets for individual analysis. Such queries are kept private, and have never…

Molecular Networks · Quantitative Biology 2016-01-08 Avi Ma'ayan , Neil R. Clark

We are frequently faced with a large collection of antibodies, and want to select those with highest affinity for their cognate antigen. When developing a first-line therapeutic for a novel pathogen, for instance, we might look for such…

Populations and Evolution · Quantitative Biology 2021-01-27 Duncan K. Ralph , Frederick A. Matsen
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