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computational structural biology

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https://www.readbyqxmd.com/read/28239489/insights-from-molecular-dynamics-simulations-for-computational-protein-design
#1
Matthew Carter Childers, Valerie Daggett
A grand challenge in the field of structural biology is to design and engineer proteins that exhibit targeted functions. Although much success on this front has been achieved, design success rates remain low, an ever-present reminder of our limited understanding of the relationship between amino acid sequences and the structures they adopt. In addition to experimental techniques and rational design strategies, computational methods have been employed to aid in the design and engineering of proteins. Molecular dynamics (MD) is one such method that simulates the motions of proteins according to classical dynamics...
February 1, 2017: Molecular Systems Design & Engineering
https://www.readbyqxmd.com/read/28236239/simplifying-the-design-of-protein-peptide-interaction-specificity-with-sequence-based-representations-of-atomistic-models
#2
Fan Zheng, Gevorg Grigoryan
Computationally designed peptides targeting protein-protein interaction interfaces are of great interest as reagents for biological research and potential therapeutics. In recent years, it has been shown that detailed structure-based calculations can, in favorable cases, describe relevant determinants of protein-peptide recognition. Yet, despite large increases in available computing power, such accurate modeling of the binding reaction is still largely outside the realm of protein design. The chief limitation is in the large sequence spaces generally involved in protein design problems, such that it is typically infeasible to apply expensive modeling techniques to score each sequence...
2017: Methods in Molecular Biology
https://www.readbyqxmd.com/read/28236237/modeling-peptide-protein-structure-and-binding-using-monte-carlo-sampling-approaches-rosetta-flexpepdock-and-flexpepbind
#3
Nawsad Alam, Ora Schueler-Furman
Many signaling and regulatory processes involve peptide-mediated protein interactions, i.e., the binding of a short stretch in one protein to a domain in its partner. Computational tools that generate accurate models of peptide-receptor structures and binding improve characterization and manipulation of known interactions, help to discover yet unknown peptide-protein interactions and networks, and bring into reach the design of peptide-based drugs for targeting specific systems of medical interest.Here, we present a concise overview of the Rosetta FlexPepDock protocol and its derivatives that we have developed for the structure-based characterization of peptide-protein binding...
2017: Methods in Molecular Biology
https://www.readbyqxmd.com/read/28235488/insight-into-hotair-structural-features-and-functions-as-landing-pads-for-transcription-regulation-proteins
#4
Hong Wang, Hewei Zheng, Chenguang Wang, Xiaoyan Lu, Xueying Zhao, Xia Li
LncRNAs fulfill a wide range of regulatory functions at almost every process of gene expression. While derived from secondary structural features, lncRNAs may function as landing pads for transcription factors (TFs). In this paper, we detected the global structural landscape of 20,338 lncRNAs by utilizing a thermodynamic model, and identified the lncRNA and TF interactions. The accessibility analysis of full sequences as well as potential TF-binding fragments shows a large percentage of structural flanking sequence around the TF binding sites...
February 21, 2017: Biochemical and Biophysical Research Communications
https://www.readbyqxmd.com/read/28230915/a-singlet-oxygen-generating-agent-by-chirality-dependent-plasmonic-shell-satellite-nanoassembly
#5
Fengli Gao, Maozhong Sun, Wei Ma, Xiaoling Wu, Liqiang Liu, Hua Kuang, Chuanlai Xu
Photodynamic therapy (PDT) agent, which generates singlet oxygen ((1) O2 ) under light, has attracted significant attention for its broad biological and medical applications. Here, DNA-driven shell-satellite (SS) gold assemblies as chiral photosensitizers are first fabricated. The chiral plasmonic nanostructure, coupling with cysteine enantiomers on its surface, exhibits intense chiroplasmonic activities (-40.2 ± 2.6 mdeg) in the visible region. These chiral SS nanoassemblies have high reactive oxygen species generating efficiency under circular polarized light illumination, resulting in a (1) O2 quantum yield of 1...
February 23, 2017: Advanced Materials
https://www.readbyqxmd.com/read/28228927/computational-approaches-for-revealing-the-structure-of-membrane-transporters-case-study-on-bilitranslocase
#6
REVIEW
Katja Venko, A Roy Choudhury, Marjana Novič
The structural and functional details of transmembrane proteins are vastly underexplored, mostly due to experimental difficulties regarding their solubility and stability. Currently, the majority of transmembrane protein structures are still unknown and this present a huge experimental and computational challenge. Nowadays, thanks to X-ray crystallography or NMR spectroscopy over 3000 structures of membrane proteins have been solved, among them only a few hundred unique ones. Due to the vast biological and pharmaceutical interest in the elucidation of the structure and the functional mechanisms of transmembrane proteins, several computational methods have been developed to overcome the experimental gap...
2017: Computational and Structural Biotechnology Journal
https://www.readbyqxmd.com/read/28228028/characterization-of-the-electronic-states-of-the-biological-relevant-ssno-molecule
#7
Tarek Ayari, Majdi Hochlaf, Muneerah Mogren Al-Mogren, Joseph S Francisco
Using configuration interaction ab initio methods, we investigate the lowest electronic states of doublet and quartet spin multiplicities of SSNO where the one-dimensional cuts of the six-dimensional potential energy surfaces of these electronic states along the stretching and bending coordinates are computed. Mainly, these electronic states are found to be repulsive along the central SN distance. A high density of electronic states is computed even at low excitation energies that may favor their couplings...
February 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28226666/optimal-causal-filtering-for-1-f-%C3%AE-type-noise-in-single-electrode-eeg-signals
#8
Alan Paris, George Atia, Azadeh Vosoughi, Stephen A Berman, Alan Paris, George Atia, Azadeh Vosoughi, Stephen A Berman, Alan Paris, Azadeh Vosoughi, Stephen A Berman, George Atia
Understanding the mode of generation and the statistical structure of neurological noise is one of the central problems of biomedical signal processing. We have developed a broad class of abstract biological noise sources we call hidden simplicial tissues. In the simplest cases, such tissue emits what we have named generalized van der Ziel-McWhorter (GVZM) noise which has a roughly 1/f(α) spectral roll-off. Our previous work focused on the statistical structure of GVZM frequency spectra. However, causality of processing operations (i...
August 2016: Conference Proceedings: Annual International Conference of the IEEE Engineering in Medicine and Biology Society
https://www.readbyqxmd.com/read/28226222/computer-simulations-of-intrinsically-disordered-proteins
#9
Song-Ho Chong, Prathit Chatterjee, Sihyun Ham
The investigation of intrinsically disordered proteins (IDPs) is a new frontier in structural and molecular biology that requires a new paradigm to connect structural disorder to function. Molecular dynamics simulations and statistical thermodynamics potentially offer ideal tools for atomic-level characterizations and thermodynamic descriptions of this fascinating class of proteins that will complement experimental studies. However, IDPs display sensitivity to inaccuracies in the underlying molecular mechanics force fields...
February 6, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/28225080/dna-g-quadruplexes-in-the-human-genome-detection-functions-and-therapeutic-potential
#10
REVIEW
Robert Hänsel-Hertsch, Marco Di Antonio, Shankar Balasubramanian
Single-stranded guanine-rich DNA sequences can fold into four-stranded DNA structures called G-quadruplexes (G4s) that arise from the self-stacking of two or more guanine quartets. There has been considerable recent progress in the detection and mapping of G4 structures in the human genome and in biologically relevant contexts. These advancements, many of which align with predictions made previously in computational studies, provide important new insights into the functions of G4 structures in, for example, the regulation of transcription and genome stability, and uncover their potential relevance for cancer therapy...
February 22, 2017: Nature Reviews. Molecular Cell Biology
https://www.readbyqxmd.com/read/28223930/event-and-time-driven-techniques-using-parallel-cpu-gpu-co-processing-for-spiking-neural-networks
#11
Francisco Naveros, Jesus A Garrido, Richard R Carrillo, Eduardo Ros, Niceto R Luque
Modeling and simulating the neural structures which make up our central neural system is instrumental for deciphering the computational neural cues beneath. Higher levels of biological plausibility usually impose higher levels of complexity in mathematical modeling, from neural to behavioral levels. This paper focuses on overcoming the simulation problems (accuracy and performance) derived from using higher levels of mathematical complexity at a neural level. This study proposes different techniques for simulating neural models that hold incremental levels of mathematical complexity: leaky integrate-and-fire (LIF), adaptive exponential integrate-and-fire (AdEx), and Hodgkin-Huxley (HH) neural models (ranged from low to high neural complexity)...
2017: Frontiers in Neuroinformatics
https://www.readbyqxmd.com/read/28221002/computational-biology-and-chemistry-in-mti-emphasis-on-the-prediction-of-some-admet-properties
#12
REVIEW
Maria A Miteva, Bruno O Villoutreix
Our research and teaching group called MTi (Molécules Thérapeutiques in silico) has developed numerous applications available online, thanks to the RPBS platform (Ressource Parisienne en Bioinformatique Structurale), in the field of chemoinformatics, structural bioinformatics and drug design. Since its opening in 2009, over 200 articles/reviews have been reported and involve virtual screening studies, prediction of druggability, analysis of protein-protein interaction inhibitors, development of databases, data mining and knowledge discovery, as well as combined in silico-in vitro work to search for new hits and chemical probes acting on original targets in several therapeutic areas...
February 21, 2017: Molecular Informatics
https://www.readbyqxmd.com/read/28220788/no3-anions-can-act-as-lewis-acid-in-the-solid-state
#13
Antonio Bauzá, Antonio Frontera, Tiddo J Mooibroek
Identifying electron donating and accepting moieties is crucial to understanding molecular aggregation, which is of pivotal significance to biology. Anions such as NO3(-) are typical electron donors. However, computations predict that the charge distribution of NO3(-) is anisotropic and minimal on nitrogen. Here we show that when the nitrate's charge is sufficiently dampened by resonating over a larger area, a Lewis acidic site emerges on nitrogen that can interact favourably with electron rich partners. Surveys of the Cambridge Structural Database and Protein Data Bank reveal geometric preferences of some oxygen and sulfur containing entities around a nitrate anion that are consistent with this 'π-hole bonding' geometry...
February 21, 2017: Nature Communications
https://www.readbyqxmd.com/read/28220440/quantum-probability-ranking-principle-for-ligand-based-virtual-screening
#14
Mohammed Mumtaz Al-Dabbagh, Naomie Salim, Mubarak Himmat, Ali Ahmed, Faisal Saeed
Chemical libraries contain thousands of compounds that need screening, which increases the need for computational methods that can rank or prioritize compounds. The tools of virtual screening are widely exploited to enhance the cost effectiveness of lead drug discovery programs by ranking chemical compounds databases in decreasing probability of biological activity based upon probability ranking principle (PRP). In this paper, we developed a novel ranking approach for molecular compounds inspired by quantum mechanics, called quantum probability ranking principle (QPRP)...
February 20, 2017: Journal of Computer-aided Molecular Design
https://www.readbyqxmd.com/read/28217262/the-effects-of-shared-information-on-semantic-calculations-in-the-gene%C3%A2-ontology
#15
Paul W Bible, Hong-Wei Sun, Maria I Morasso, Rasiah Loganantharaj, Lai Wei
The structured vocabulary that describes gene function, the gene ontology (GO), serves as a powerful tool in biological research. One application of GO in computational biology calculates semantic similarity between two concepts to make inferences about the functional similarity of genes. A class of term similarity algorithms explicitly calculates the shared information (SI) between concepts then substitutes this calculation into traditional term similarity measures such as Resnik, Lin, and Jiang-Conrath. Alternative SI approaches, when combined with ontology choice and term similarity type, lead to many gene-to-gene similarity measures...
2017: Computational and Structural Biotechnology Journal
https://www.readbyqxmd.com/read/28217003/reverse-genetics-and-high-throughput-sequencing-methodologies-for-plant-functional-genomics
#16
Anis Ben-Amar, Samia Daldoul, Götz M Reustle, Gabriele Krczal, Ahmed Mliki
In the post-genomic era, increasingly sophisticated genetic tools are being developed with the long-term goal of understanding how the coordinated activity of genes gives rise to a complex organism. With the advent of the next generation sequencing associated with effective computational approaches, wide variety of plant species have been fully sequenced giving a wealth of data sequence information on structure and organization of plant genomes. Since thousands of gene sequences are already known, recently developed functional genomics approaches provide powerful tools to analyze plant gene functions through various gene manipulation technologies...
December 2016: Current Genomics
https://www.readbyqxmd.com/read/28216008/computational-tools-for-exploring-sequence-databases-as-a-resource-for-antimicrobial-peptides
#17
REVIEW
W F Porto, A S Pires, O L Franco
Data mining has been recognized by many researchers as a hot topic in different areas. In the post-genomic era, the growing number of sequences deposited in databases has been the reason why these databases have become a resource for novel biological information. In recent years, the identification of antimicrobial peptides (AMPs) in databases has gained attention. The identification of unannotated AMPs has shed some light on the distribution and evolution of AMPs and, in some cases, indicated suitable candidates for developing novel antimicrobial agents...
February 12, 2017: Biotechnology Advances
https://www.readbyqxmd.com/read/28215146/molecular-characterization-and-in-silico-analysis-of-the-tissue-inhibitor-of-metalloproteinases-3-timp-3-gene-of-canine-mammary-tumor
#18
Pavan Kumar Yadav, Brijesh Singh Yadav, Padma Nibash Panigrahi, Vijay Tripathi, Navaneet Chaturvedi, Meena Kataria
BACKGROUND: Mammary tumors are the second most common tumors (after skin tumors) in female dogs (Canis lupus familiaris). Tissue Inhibitor of Metlloproteinases-3 (TIMP-3) is a matrix associated endogenous inhibitor of Matrix Metalloproteinases (MMPs). Cancer metastasis occurs as a result of imbalance between MMPs and TIMPs. TIMP-3 is involved significantly in regulation of MMPs as well as progression of canine mammary tumor. OBJECTIVE: The present study was conducted to identify the structural and functional relationship between TIMP-3 and MMP which can aid in identifying the role of these proteins in canine mammary tumor...
February 17, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28211907/identification-of-extracellular-segments-by-mass-spectrometry-improves-topology-prediction-of-transmembrane-proteins
#19
Tamás Langó, Gergely Róna, Éva Hunyadi-Gulyás, Lilla Turiák, Julia Varga, László Dobson, György Várady, László Drahos, Beáta G Vértessy, Katalin F Medzihradszky, Gergely Szakács, Gábor E Tusnády
Transmembrane proteins play crucial role in signaling, ion transport, nutrient uptake, as well as in maintaining the dynamic equilibrium between the internal and external environment of cells. Despite their important biological functions and abundance, less than 2% of all determined structures are transmembrane proteins. Given the persisting technical difficulties associated with high resolution structure determination of transmembrane proteins, additional methods, including computational and experimental techniques remain vital in promoting our understanding of their topologies, 3D structures, functions and interactions...
February 13, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28209127/repo-an-r-package-for-data-centered-management-of-bioinformatic-pipelines
#20
Francesco Napolitano
BACKGROUND: Reproducibility in Data Analysis research has long been a significant concern, particularly in the areas of Bioinformatics and Computational Biology. Towards the aim of developing reproducible and reusable processes, Data Analysis management tools can help giving structure and coherence to complex data flows. Nonetheless, improved software quality comes at the cost of additional design and planning effort, which may become impractical in rapidly changing development environments...
February 16, 2017: BMC Bioinformatics
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