Exploració per tema "molecular dynamics"

Ara es mostren els items 1-17 de 17

    • C60 solvate with (1,1,2)-trichloroethane: dynamic statistical disorder and mixed conformation 

      Mitsari, Efstratia; Romanini, Michela; Qureshi, Navid; Tamarit Mur, José Luis; Barrio Casado, María del; Macovez, Roberto (2016-05-27)
      Article
      Accés obert
      We present a full characterization of the orientationally disordered cocrystal of C-60 with (1,1,2)-triChloroethane (C2H3Cl3), by means of X-ray diffraction, Raman spectroscopy, and broadband dielectric spectroscopy. Our ...

    • Computational Studies on the Structure and Dynamics of Bioactive Peptides. 

      Corcho Sánchez, Francisco José (Universitat Politècnica de Catalunya, 2004-01-26)
      Tesi
      Accés obert
      The present work focuses on the exploration of the conformational space of biological active peptides in different conditions with the aim of characterizing their conformational profile. Different techniques have been used ...

    • Design and development of an interactive visualization tools for molecular dynamics simulation data 

      Garbin, Giacomo (Universitat Politècnica de Catalunya, 2019-01-29)
      Projecte Final de Màster Oficial
      Accés obert
      Realitzat a/amb:   Università degli Studi di Milano
      The research on molecular dynamics produces thousands of datasets pertaining the behavior of molecular compounds. The work aims to be a contribution toward the identification of effective ways to visualize the outcome of ...

    • Diffusion and spectroscopy of water and lipids in fully hydrated dimyristoylphosphatidylcholine bilayer membranes 

      Yang, Jing; Calero Borrallo, Carles; Martí Rabassa, Jordi (2014-03-10)
      Article
      Accés obert
      Microscopic structure and dynamics of water and lipids in a fully hydrated dimyristoylphosphatidylcholine phospholipid lipid bilayer membrane in the liquid-crystalline phase have been analyzed with all-atom molecular ...

    • Dislocation structure and mobility in hcp rare-gas solids: quantum versus classical 

      Sempere Llagostera, Santiago; Serra Tort, Ana María; Boronat Medico, Jordi; Cazorla Silva, Claudio (Multidisciplinary Digital Publishing Institute (MDPI), 2018-02-01)
      Article
      Accés obert
      We study the structural and mobility properties of edge dislocations in rare-gas crystals with the hexagonal close-packed (hcp) structure by using classical simulation techniques. Our results are discussed in the light of ...

    • Dissolving hydroxyolite: a DNA molecule into its hydroxyapatite mold 

      Bertran Cànovas, Òscar; Revilla López, Guillermo; Casanovas Salas, Jordi; Valle Mendoza, Luis Javier del; Turón Dols, Pau; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos (2016-04-01)
      Article
      Accés obert
      In spite of the clinical importance of hydroxyapatite (HAp), the mechanism that controls its dissolution in acidic environments remains unclear. Knowledge of such a process is highly desirable to provide better understanding ...

    • Exploratory analysis of the molecular dynamics of cannabinoid receptor proteins 

      Rubio Cuervo, Damián (Universitat Politècnica de Catalunya, 2020-10)
      Projecte Final de Màster Oficial
      Accés obert
      G protein-coupled receptors, also known as GPCRs, are a kind of protein receptors that transfer signals to the inner part of cells when a certain kind of molecule is detected outside. In this thesis this kind of receptors ...

    • Implementation of a Bayesian algorithm into Mantid for the analysis of neutron scattering data to reveal molecular movements 

      Monserrat López, Diego (Universitat Politècnica de Catalunya, 2016-02-04)
      Treball Final de Grau
      Accés obert
      Data fitting and model selection lie at the very heart of the scientific method, however, these tasks are often tackled via the use of popular (and typically unquestioned) optimization algorithms of limited validity or ...

    • Mining the essential motions of pyruvate kinase 

      Jordà, Luis; Gelpi, Josep (Barcelona Supercomputing Center, 2021-05)
      Text en actes de congrés
      Accés obert
      Our current study revolves around the dynamic characterization of the human erythrocyte pyruvate kinase (PKR). The deficiency of this protein is a common cause of nonspherocytic hemolytic anemia, a rare, autosomal ...

    • Molecular dynamics simulations of seven-transmembrane receptors 

      Cordomí Montoya, Arnau (Universitat Politècnica de Catalunya, 2008-03-11)
      Tesi
      Accés obert
      Seven transmembrane (7-TM) G protein coupled receptors (GPCR) constitute the largest family of integral membrane proteins in eukaryotes with more than 1000 members and encoding more than 2% of the human genome. These ...

    • Multistate empirical valence bond study of temperature and confinement effects on proton transfer in water inside hydrophobic nanochannels 

      Tahat, Amani; Martí Rabassa, Jordi (2016-05-17)
      Article
      Accés obert
      Microscopic characteristics of an aqueous excess proton in a wide range of thermodynamic states, from low density amorphous ices (down to 100 K) to high temperature liquids under the critical point (up to 600 K), placed ...

    • Properties of water and its anomalous behaviour 

      Pereira, Iker; Morales, C. Sebastian (Universitat Politècnica de Catalunya, 2022)
      Treball d'assignatura
      Accés obert
      Water is a complex liquid that has unusual behaviours, the most famous being the maximum density at 4ºC. Here in this paper it is reported some of its properties. To do so, molecular dynamics simulations were carried out ...

    • Structure and dynamics of water at carbon-based interfaces 

      Martí Rabassa, Jordi; Calero, Carles; Franzese, Giancarlo (2017-03-21)
      Article
      Accés obert
      Water structure and dynamics are affected by the presence of a nearby interface. Here, first we review recent results by molecular dynamics simulations about the effect of different carbon-based materials, including ...

    • Supercritical water confined in carbon nanochannels 

      Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Martí Rabassa, Jordi (11th European Meeting on Supercritical Fluids : reactions, materials and natural products processing, 2008-05-04)
      Capítol de llibre
      Accés restringit per política de l'editorial
      We report results of a series of molecular dynamics simulations of water inside a narrow graphite channel at supercritical conditions. A wide range of densities (0.08-0.66 gcm-3) at the supercritical temperature of 673 K ...

    • Synergistic approach to elucidate the incorporation of magnesium ions into hydroxyapatite 

      Bertran Cànovas, Òscar; Valle Mendoza, Luis Javier del; Revilla López, Guillermo; Rivas Cañas, Manuel; Chaves Barboza, Gustavo Adolfo; Casas Becerra, María Teresa; Casanovas Salas, Jordi; Turón Dols, Pau; Puiggalí Bellalta, Jordi; Alemán Llansó, Carlos (2015-02-02)
      Article
      Accés restringit per política de l'editorial
      Although the content of Mg2+ in hard tissues is very low (typically 1.5wt%), its incorporation into synthetic hydroxyapatite (HAp) particles and its role in the mineral's properties are still subject of intensive debate. ...

    • Using molecular dynamics for the refinement of atomistic models of GPCRs by homology modeling 

      Lupala, Cecylia Severin; Rasaeifar, Bahareh; Gómez Gutiérrez, Patricia; Pérez González, Juan Jesús (2017-08-13)
      Article
      Accés obert
      Despite GPCRs sharing a common seven helix bundle, analysis of the diverse crystallographic structures available reveal specific features that might be relevant for ligand design. Despite the number of crystallographic ...

    • Wetting and prewetting of water on top of a single sheet of hexagonal boron nitride 

      Gordillo Bargueño, Maria Carmen; Martí Rabassa, Jordi (2011-07-06)
      Article
      Accés obert
      Wetting of a single hexagonal boron nitride sheet by liquid water has been investigated by molecular dynamics simulations within a temperature range between 278 and 373 K. The wetting temperature was found to be ~310 K, ...