Computational prediction of cancer associated SNPs from the large pool of SNP dataset is now being used as a tool for detecting the probable oncogenes, which are further examined in the wet lab experiments. The lack in prediction accuracy has been a major hurdle in relying on the computational results obtained by implementing multiple tools, platforms and algorithms for cancer associated SNP prediction. Our result obtained from the initial computational compilations suggests the strong chance of Aurora-A G325W mutation (rs11539196) to cause hepatocellular carcinoma. The implementation of molecular dynamics simulation (MDS) approaches has significantly aided in raising the prediction accuracy of these results, but measuring the difference in the convergence time of mutant protein structures has been a challenging task while setting the simulation timescale. The convergence time of most of the protein structures may vary from 10 ns to 100 ns or more, depending upon its size. Thus, in this work we have implemented 200 ns of MDS to aid the final results obtained from computational SNP prediction technique. The MDS results have significantly explained the atomic alteration related with the mutant protein and are useful in elaboratin...Continue Reading
The mutational spectrum of single base-pair substitutions causing human genetic disease: patterns and predictions
Rapid purification of porcine colostral whey lactoferrin by affinity chromatography on single-stranded DNA-agarose. Characterization, amino acid composition and N-terminal amino acid sequence
Calculation of protein structures with ambiguous distance restraints. Automated assignment of ambiguous NOE crosspeaks and disulphide connectivities
Automated NOESY interpretation with ambiguous distance restraints: the refined NMR solution structure of the pleckstrin homology domain from beta-spectrin
Use of structure comparison methods for the refinement of protein structure predictions. I. Identifying the structural family of a protein from low-resolution models
Characterization of disease-associated single amino acid polymorphisms in terms of sequence and structure properties
Assessing the relative importance of the biophysical properties of amino acid substitutions associated with human genetic disease
A comparative study of machine-learning methods to predict the effects of single nucleotide polymorphisms on protein function
Predicting the insurgence of human genetic diseases associated to single point protein mutations with support vector machines and evolutionary information
Investigations into the relationship between feedback loops and functional importance of a signal transduction network based on Boolean network modeling
Predicting the effects of coding non-synonymous variants on protein function using the SIFT algorithm
Studies on adaptability of binding residues and flap region of TMC-114 resistance HIV-1 protease mutants
A new disease-specific machine learning approach for the prediction of cancer-causing missense variants
In silico investigation of molecular mechanism of laminopathy caused by a point mutation (R482W) in lamin A/C protein
Activation of Aurora-A kinase by protein partner binding and phosphorylation are independent and synergistic.
Cancer associated E17K mutation causes rapid conformational drift in AKT1 pleckstrin homology (PH) domain
Role of ELA region in auto-activation of mutant KIT receptor: a molecular dynamics simulation insight
Computational screening and molecular dynamic simulation of breast cancer associated deleterious non-synonymous single nucleotide polymorphisms in TP53 gene
Unraveling the molecular effects of mutation L270P on Wiskkot-Aldrich syndrome protein: insights from molecular dynamics approach
Distribution of single-nucleotide variants on protein-protein interaction sites and its relationship with minor allele frequency
Novel hypoxanthine guanine phosphoribosyltransferase gene mutations in Saudi Arabian hyperuricemia patients
Identification of Dual Natural Inhibitors for Chronic Myeloid Leukemia by Virtual Screening, Molecular Dynamics Simulation and ADMET Analysis
Influence of Cysteine and Tryptophan Substitution on DNA-Binding Activity on Maize α-Hairpinin Antimicrobial Peptide
In silico screening, molecular docking, and molecular dynamics studies of SNP-derived human P5CR mutants
HD5 and HBD1 variants' solvation potential energy correlates with their antibacterial activity against Escherichia coli
Computational Investigation of Growth Hormone Receptor Trp169Arg Heterozygous Mutation in a Child With Short Stature
Theoretical Studies on Azaindoles as Human Aurora B Kinase Inhibitors: Docking, Pharmacophore and ADMET Studies
Role of Structural Bioinformatics in Drug Discovery by Computational SNP Analysis: Analyzing Variation at the Protein Level
Two zinc-binding domains in the transporter AdcA from Streptococcus pyogenes facilitate high-affinity binding and fast transport of zinc
DNA methylation-based diagnostic and prognostic biomarkers of nonsmoking lung adenocarcinoma patients
Insights into pathological mutations in insulin-like growth factor I through in silico screening and molecular dynamics simulation
Molecular dynamics simulations for genetic interpretation in protein coding regions: where we are, where to go and when.
Targeting the protein-protein interface pocket of Aurora-A-TPX2 complex: rational drug design and validation.
A Comprehensive In Silico Analysis on the Structural and Functional Impact of SNPs in the Congenital Heart Defects Associated with NKX2-5 Gene-A Molecular Dynamic Simulation Approach
Structural Changes Due to Antagonist Binding in Ligand Binding Pocket of Androgen Receptor Elucidated Through Molecular Dynamics Simulations
Five Core Genes Related to the Progression and Prognosis of Hepatocellular Carcinoma Identified by Analysis of a Coexpression Network
Estimation of activation energy for electroporation and pore growth rate in liquid crystalline and gel phases of lipid bilayers using molecular dynamics simulations
Structural characterization of single nucleotide variants at ligand binding sites and enzyme active sites of human proteins
Circulating Extracellular Vesicle MicroRNA as Diagnostic Biomarkers in Early Colorectal Cancer-A Review
Mutational landscape of K-Ras substitutions at 12th position-a systematic molecular dynamics approach.
Computational analysis of single nucleotide polymorphisms (SNPs) in PPAR gamma associated with obesity, diabetes and cancer.
Theoretical Evaluation of Novel Thermolysin Inhibitors from Bacillus thermoproteolyticus. Possible Antibacterial Agents.
Structural impact analysis of missense SNPs present in the uroguanylin gene by long-term molecular dynamics simulations
Structural effects driven by rare point mutations in amylin hormone, the type II diabetes-associated peptide.
In Silico Tools and Approaches for the Prediction of Functional and Structural Effects of Single-Nucleotide Polymorphisms on Proteins: An Expert Review.
Hepatocellular Carcinoma is a malignant cancer in liver epithelial cells. Discover the latest research on Hepatocellular Carcinoma here.