17 articles for “Molecular Dynamics Simulation”

Research ArticleOpen accessIn the abstractAdsorption Behavior of Bone Morphogenetic Protein-2 on a Graphite Substrate for Biomedical ApplicationsIzabele Marquetti, Salil DesaiThe interaction of proteins with biomaterials plays an important role for several biomedical applications including implants and tissue engineering. Although different experimental approaches have been explored, the investigation of the molecular models for protein-substrate interaction is warranted to control of cellular functions. In this study, Molecular Dynamics (MD) simulations were used to study the adsorption behavior of Bone Morphogenetic Protein-2 … …American Journal of Engineering and Applied Sciences, Vol. 11, Issue 2 · 19 Jun 2018 · 8,705 accessesView PDF Cite

Research ArticleOpen accessIn the abstractDesigning of Disulfide Cyclic Peptide for Inhibiting Polymerase A and B1 (PAC-PB1N) in H1N1 Virus using Molecular Simulation ApproachUsman Sumo Friend Tambunan, Mochammad Arfin Fardiansyah Nasution, Arli Aditya Parikesit et al.The drug resistance A/H1N1 flu virus is emerging rapidly. Therefore, looking for potential therapy is very important. PB2, PB and PA are subunits of viral RNA-dependent RNA polymerase (RdRp). They play an important role in viral replication. The PA and PB1 binding sites can be considered as potential targets for the development of new influenza drugs. The peptide inhibitors can … …OnLine Journal of Biological Sciences, Vol. 16, Issue 3 · 24 Aug 2016 · 7,310 accessesView PDF Cite

Research ArticleOpen accessIn the abstractStructural Consequences of the Polymorphism Q223R in the Human Leptin Receptor: A Molecular Dynamics StudyJonathan P. Carrillo-Vázquez, Brenda Chimal-Vega, Beatriz Zamora-López et al.Leptin Receptor (LEPR) is a component of a signaling pathway related to appetite and energy expenditure. Single Nucleotide Polymorphisms (SNP) of Leptin receptor gene (lepr) have been proposed as possible modulator of adipose tissue and body weight. The main phenomenological consequence reported of these SNPs is the modulation of the LEP-LEPR interaction promoting the weight gain. Particularly, Q223R polymorphism has … …American Journal of Agricultural and Biological Sciences, Vol. 8, Issue 3 · 23 Sep 2013 · 7,835 accessesView PDF Cite

Research ArticleOpen accessIn the abstractIN SILICO DESIGN OF THE M2 PROTON CHANNEL INHIBITORS OF H1N1 VIRUSUsman Sumo Friend Tambunan, Mochamad Reza Rahdiansyah, Arli Aditya ParikesitM2 proton channel of H1N1 Influenza A virus is the target protein anti-flu drugs amantadine and rimantadine. However, the two once powerful adamantane-based drugs lost their 90% bioactivity because of mutations of virus in recent twenty years. The resistance of influenza A virus to amantadine need to develop more effective adamantane-based drugs. Several research by molecular docking method have been … …OnLine Journal of Biological Sciences, Vol. 13, Issue 1 · 5 Jan 2013 · 7,999 accessesView PDF Cite

Research ArticleOpen accessIn the abstractMolecular Dynamics Investigation of Cutting Force in Nanometric Cutting of Monocrystalline SiliconY.H. Chen, F.Z. Fang, X.D. Zhang, X.T. HuProblem statement: Ultra-precision machining of monocrystalline silicon has become tremendously important in microelectronic, micromechanical and optical element manufacturing and the mechanism of nanometric cutting monocrystalline silicon has been a focused research topic. Molecular Dynamics (MD) simulation is developed as an effective way for studying the material removal process at nanometric scale. Approach: Molecular Dynamics (MD) simulation of nanometric cutting is … …Current Research in Nanotechnology, Vol. 1, Issue 2 · 21 Jun 2011 · 8,403 accessesView PDF Cite

Research ArticleOpen accessIn the abstractMolecular Dynamics Studies of Human β-GlucuronidaseIbrahim Ali Noorbatcha, Ayesha Masrur Khan, Hamzah Mohd SallehProblem statement: The enzyme β-glucuronidase is being used as a reporter molecule in the area of genetic engineering, as a component of prodrug therapy in cancer treatment and in the scouring process of cotton fabrics. However, a detailed understanding of the factors responsible for the stability and the activity of this enzyme is still not available. Molecular Dynamics (MD) simulations … …American Journal of Applied Sciences, Vol. 7, Issue 6 · 30 Jun 2010 · 7,613 accessesView PDF Cite

Research ArticleOpen accessAll words, across the recordComputing MDR-Game with Applications to Real DataJimbo Henri Claver, Takeru Suzuki, Jesus Pascal et al.Originally developed for probability and statistic purposes, Multiple Dice Rolling (MDR) game turns out to be useful for many other applications such as complex biological systems and medical research. It has been mainly used to estimate system states that cannot be observed directly. MDR game is affected by noise and fluctuations. It is widely agreed that noise in dynamic systems … …Journal of Computer Science, Vol. 14, Issue 7 · 17 Jul 2018 · 7,789 accessesView PDF Cite