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Protein structure prediction and folding are fundamental to understanding biology, with recent deep learning advances reshaping the field. Diffusion-based generative models have revolutionized protein design, enabling the creation of novel…

机器学习 · 计算机科学 2025-10-01 Yogesh Verma , Markus Heinonen , Vikas Garg

Protein representation learning is a challenging task that aims to capture the structure and function of proteins from their amino acid sequences. Previous methods largely ignored the fact that not all amino acids are equally important for…

机器学习 · 计算机科学 2024-04-02 Ruijie Quan , Wenguan Wang , Fan Ma , Hehe Fan , Yi Yang

Proteins typically exist in complexes, interacting with other proteins or biomolecules to perform their specific biological roles. Research on single-chain protein modeling has been extensively and deeply explored, with advancements seen in…

机器学习 · 计算机科学 2025-09-09 Ruizhe Chen , Dongyu Xue , Xiangxin Zhou , Zaixiang Zheng , Xiangxiang Zeng , Quanquan Gu

Considering the significance of proteins, computational protein science has always been a critical scientific field, dedicated to revealing knowledge and developing applications within the protein sequence-structure-function paradigm. In…

计算工程、金融与科学 · 计算机科学 2025-01-28 Wenqi Fan , Yi Zhou , Shijie Wang , Yuyao Yan , Hui Liu , Qian Zhao , Le Song , Qing Li

As key elements within the central dogma, DNA, RNA, and proteins play crucial roles in maintaining life by guaranteeing accurate genetic expression and implementation. Although research on these molecules has profoundly impacted fields like…

Various machine-learning models, including deep neural network models, have already been developed to predict deleteriousness of missense (non-synonymous) mutations. Potential improvements to the current state of the art, however, may still…

基因组学 · 定量生物学 2023-02-13 Theodore Jiang , Li Fang , Kai Wang

Proteins are biological polymers that underlie all cellular functions. The first high-resolution protein structures were determined by x-ray crystallography in the 1960s. Since then, there has been continued interest in understanding and…

软凝聚态物质 · 物理学 2017-06-20 Jennifer C. Gaines , Abram H. Clark , Lynne Regan , Corey S. O'Hern

Understanding biological processes, drug development, and biotechnological advancements requires a detailed analysis of protein structures and functions, a task that is inherently complex and time-consuming in traditional protein research.…

人工智能 · 计算机科学 2025-04-21 Yijia Xiao , Edward Sun , Yiqiao Jin , Qifan Wang , Wei Wang

Natural language processing (NLP) has significantly influenced scientific domains beyond human language, including protein engineering, where pre-trained protein language models (PLMs) have demonstrated remarkable success. However,…

计算与语言 · 计算机科学 2025-03-20 Yang Tan , Chen Liu , Jingyuan Gao , Banghao Wu , Mingchen Li , Ruilin Wang , Lingrong Zhang , Huiqun Yu , Guisheng Fan , Liang Hong , Bingxin Zhou

The protein folding problem must ultimately be solved on all length scales from the atomic up through a hierarchy of complicated structures. By analyzing the stability of the folding process using physics and mathematics, this paper shows…

生物物理 · 物理学 2015-05-28 Walter Simmons , Joel L. Weiner

Replication of DNA and synthesis of proteins are studied from the view-point of quantum database search. Identification of a base-pairing with a quantum query gives a natural (and first ever) explanation of why living organisms have 4…

量子物理 · 物理学 2009-11-06 Apoorva Patel

Predicting protein-protein interactions from sequences is an important goal of computational biology. Various sources of information can be used to this end. Starting from the sequences of two interacting protein families, one can use…

生物大分子 · 定量生物学 2023-04-26 Carlos A. Gandarilla-Perez , Sergio Pinilla , Anne-Florence Bitbol , Martin Weigt

Complexes of physically interacting proteins are one of the fundamental functional units responsible for driving key biological mechanisms within the cell. Their identification is therefore necessary not only to understand complex formation…

计算工程、金融与科学 · 计算机科学 2012-11-27 Sriganesh Srihari , Hon Wai Leong

A unified mathematical language for medicine and science will be presented. Using this language, models for DNA replication, protein synthesis, chemical reactions, neurons and a cardiac cycle of a heart have been built. Models for Turing…

定量方法 · 定量生物学 2014-09-18 Patrick St-Amant

This paper attempts to connects the evolution of computer languages with the evolution of life, where the later has been dictated by \emph{theory of evolution of species}, and tries to give supportive evidence that the new languages are…

编程语言 · 计算机科学 2020-07-07 K. R. Chowdhary

Pre-trained protein models (PTPMs) represent a protein with one fixed embedding and thus are not capable for diverse tasks. For example, protein structures can shift, namely protein folding, between several conformations in various…

人工智能 · 计算机科学 2022-02-08 Qiang Zhang , Zeyuan Wang , Yuqiang Han , Haoran Yu , Xurui Jin , Huajun Chen

The rapid evolution of Large Language Model (LLM) agents has necessitated robust memory systems to support cohesive long-term interaction and complex reasoning. Benefiting from the strong capabilities of LLMs, recent research focus has…

人工智能 · 计算机科学 2026-04-16 Weiquan Huang , Zixuan Wang , Hehai Lin , Sudong Wang , Bo Xu , Qian Li , Beier Zhu , Linyi Yang , Chengwei Qin

Recently described stochastic models of protein evolution have demonstrated that the inclusion of structural information in addition to amino acid sequences leads to a more reliable estimation of evolutionary parameters. We present a…

Effective biomedical data integration depends on automated term normalization, the mapping of natural language biomedical terms to standardized identifiers. This linking of terms to identifiers is essential for semantic interoperability.…

计算与语言 · 计算机科学 2025-10-23 Suswitha Pericharla , Daniel B. Hier , Tayo Obafemi-Ajayi

Protein sequence design, determined by amino acid sequences, are essential to protein engineering problems in drug discovery. Prior approaches have resorted to evolutionary strategies or Monte-Carlo methods for protein design, but often…