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We propose a novel method for the determination of the effective interaction potential between the amino acids of a protein. The strategy is based on the combination of a new optimization procedure and a geometrical argument, which also…

Soft Condensed Matter · Physics 2009-10-31 Jort van Mourik , Cecilia Clementi , Amos Maritan , Flavio Seno , J. R. Banavar

Despite the large quantity of information available, thorough researches in various biological databases are still needed in order to reconstruct and understand the steps that lead to known or new phenomena. By using protein-protein…

Molecular Networks · Quantitative Biology 2014-12-03 Alberto Calderone

We present a method that compares the protein interaction networks of two species to detect functionally similar (conserved) protein modules between them. The method is based on an algorithm we developed to identify matching subgraphs…

Molecular Networks · Quantitative Biology 2007-05-23 Manikandan Narayanan , Richard M. Karp

Non-coding RNAs are ubiquitous, but the discovery of new RNA gene sequences far outpaces research on their structure and functional interactions. We mine the evolutionary sequence record to derive precise information about function and…

Biomolecules · Quantitative Biology 2016-04-22 Caleb Weinreb , Adam J. Riesselman , John B. Ingraham , Torsten Gross , Chris Sander , Debora S. Marks

The analysis of the three-dimensional structure of proteins is an important topic in molecular biochemistry. Structure plays a critical role in defining the function of proteins and is more strongly conserved than amino acid sequence over…

Applications · Statistics 2015-01-19 Abel Rodriguez , Scott C. Schmidler

Understanding of how protein interaction networks (PIN) of living organisms have evolved or are organized can be the first stepping stone in unveiling how life works on a fundamental ground. Here we introduce a hybrid network model composed…

Molecular Networks · Quantitative Biology 2007-05-23 K. -I. Goh , B. Kahng , D. Kim

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

Interacting proteins coevolve at multiple but interconnected scales, from the residue-residue over the protein-protein up to the family-family level. The recent accumulation of enormous amounts of sequence data allows for the development of…

Biomolecules · Quantitative Biology 2019-06-25 Hendrik Szurmant , Martin Weigt

Protein contacts provide key information for the understanding of protein structure and function, and therefore contact prediction from sequences is an important problem. Recent research shows that some correctly predicted long-range…

Quantitative Methods · Quantitative Biology 2020-09-02 Siqi Sun

Viral infections are causing significant morbidity and mortality worldwide. Understanding the interaction patterns between a particular virus and human proteins plays a crucial role in unveiling the underlying mechanism of viral infection…

Machine Learning · Computer Science 2021-11-30 Thi Ngan Dong , Graham Brogden , Gisa Gerold , Megha Khosla

We study the correlation between the codon usage bias of genetic sequences and the network features of protein-protein interaction (PPI) in bacterial species. We use PCA techniques in the space of codon bias indices to show that genes with…

Genomics · Quantitative Biology 2021-02-23 Maddalena Dilucca , Giulio Cimini , Sergio Forcelloni , Andrea Giansanti

The capability of accurate prediction of protein functions and properties is essential in the biotechnology industry, e.g. drug development and artificial protein synthesis, etc. The main challenges of protein function prediction are the…

Quantitative Methods · Quantitative Biology 2021-12-02 Wei-Cheng Tseng , Po-Han Chi , Jia-Hua Wu , Min Sun

Protein-protein interactions (PPIs) are essentials for many biological processes where two or more proteins physically bind together to achieve their functions. Modeling PPIs is useful for many biomedical applications, such as vaccine…

Biomolecules · Quantitative Biology 2021-12-10 Yang Xue , Zijing Liu , Xiaomin Fang , Fan Wang

In a shotgun proteomics experiment, proteins are the most biologically meaningful output. The success of proteomics studies depends on the ability to accurately and efficiently identify proteins. Many methods have been proposed to…

Quantitative Methods · Quantitative Biology 2012-11-30 Chao Yang , Zengyou He , Weichuan Yu

Aligning protein-protein interaction (PPI) networks of different species has drawn a considerable interest recently. This problem is important to investigate evolutionary conserved pathways or protein complexes across species, and to help…

Optimization and Control · Mathematics 2009-05-08 Mikhail Zaslavskiy , Francis Bach , Jean-Philippe Vert

Accurate identification of interactions between protein residues and ligand functional groups is essential to understand molecular recognition and guide rational drug design. Existing deep learning approaches for protein-ligand…

Machine Learning · Computer Science 2025-09-04 Phuc Pham , Viet Thanh Duy Nguyen , Truong-Son Hy

We present a novel dual-head deep learning architecture for protein-protein interaction modeling that enables simultaneous prediction of binding affinity ($\Delta G$) and mutation-induced affinity changes ($\Delta\Delta G$) using only…

Quantitative Methods · Quantitative Biology 2025-09-30 Supantha Dey , Ratul Chowdhury

Accurately predicting complex protein-protein interactions (PPIs) is crucial for decoding biological processes, from cellular functioning to disease mechanisms. However, experimental methods for determining PPIs are computationally…

Complex DNA topological structures, including polymer loops, are frequently observed in biological processes when protein molecules simultaneously bind to several distant sites on DNA. However, the molecular mechanisms of formation of these…

Soft Condensed Matter · Physics 2019-11-12 Jaeoh Shin , Anatoly B. Kolomeisky

The evolutionary reason for the increase in gene length from archaea to prokaryotes to eukaryotes observed in large scale genome sequencing efforts has been unclear. We propose here that the increasing complexity of protein-protein…

Molecular Networks · Quantitative Biology 2009-11-10 Taison Tan , Daan Frenkel , Vishal Gupta , Michael W. Deem