تصفح حسب الموضوع "Molecular dynamics simulation"
السجلات المعروضة 1 -- 9 من 9
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Calorimetric analysis and molecular dynamics simulation of cure kinetics of epoxy/chitosan-modified Fe3O4 nanocomposites
( Elsevier B.V. , 2017 , Article)Fe3O4 magnetic nanoparticles (MNPs) were synthesized and modified with chitosan as a natural surface modifier to prevent their aggregation and make them potent to contribute to ring opening of epoxy. Functionalized Fe3O4 ... -
Comparative computational assessment of the pathogenicity of mutations in the Aspartoacylase enzyme
( Springer US , 2017 , Article)Aspartoacylase (ASPA) is a zinc-dependent abundant enzyme in the brain, which catalyzes the conversion of N-acetyl aspartate (NAA) into acetate and aspartate. Mutations in the ASPA gene are associated with the development ... -
Computational insights of K1444N substitution in GAP-related domain of NF1 gene associated with neurofibromatosis type 1 disease: a molecular modeling and dynamics approach
( Springer New York LLC , 2018 , Article)The NF1 gene encodes for neurofibromin protein, which is ubiquitously expressed, but most highly in the central nervous system. Non-synonymous SNPs (nsSNPs) in the NF1 gene were found to be associated with Neurofibromatosis ... -
Molecular Dynamic Simulations of Fibrous Distillation Membranes
( Elsevier Ltd , 2018 , Article)The rate of heat and mass transfer through distillation membranes is typically estimated using an over-simplified, straight-cylindrical-pore approach coupled with several empirical correction factors that are included to ... -
Molecular dynamics, residue network analysis, and cross-correlation matrix to characterize the deleterious missense mutations in GALE causing galactosemia III.
( Springer , 2021 , Article)Epimerase-deficiency galactosemia (EDG) is caused by mutations in the UDP-galactose 4'-epimerase enzyme, encoded by gene GALE. Catalyzing the last reaction in the Leloir pathway, UDP-galactose-4-epimerase catalyzes the ... -
Molecular insights of the G2019S substitution in LRRK2 kinase domain associated with Parkinson's disease: A molecular dynamics simulation approach.
( Elsevier , 2019 , Article)The G2019S substitution in the Leucine-rich repeat kinase 2 (LRRK2) is significantly associated with Parkinson's disease (PD). This substitution was identified in both familial and sporadic forms of PD with a higher ... -
A profound computational study to prioritize the disease-causing mutations in PRPS1 gene.
( Springer Verlag , 2017 , Article)Charcot-Marie-Tooth disease (CMT) is one of the most commonly inherited congenital neurological disorders, affecting approximately 1 in 2500 in the US. About 80 genes were found to be in association with CMT. The phosphoribosyl ... -
Structural modeling of p.V31F variant in the aspartoacylase gene.
( Springer Verlag , 2016 , Article)Aspartoacylase (ASPA) is an abundant enzyme in the brain, which catalyzes the conversion of N-acetylaspartate into acetate and aspartate, deficiency in its activity leads to degeneration of the white matter of the brain ... -
Understanding the structure-function relationship of HPRT1 missense mutations in association with Lesch-Nyhan disease and HPRT1-related gout by in silico mutational analysis.
( Elsevier , 2019 , Article)The nucleotide salvage pathway is used to recycle degraded nucleotides (purines and pyrimidines); one of the enzymes that helps to recycle purines is hypoxanthine guanine phosphoribosyl transferase 1 (HGPRT1). Therefore, ...