Mostrando ítems 1-13 de 13

    • Colloidal dispersion stability : kinetic modeling of agglomeration and aggregation 

      Gonzatti, Guilherme Kilpp; Netz, Paulo Augusto; Fiel, Luana Almeida; Pohlmann, Adriana Raffin (2015) [Artículo de periódico]
      In this work we present a simple model for the kinetics of agglomeration and aggregation of colloidal particles. We consider that particles agglomerate rapidly and endothermically forming oligomers. These oligomers can, ...
    • Computer simulation of dynamical anomalies in stretched water 

      Netz, Paulo Augusto; Starr, Francis W.; Barbosa, Marcia Cristina Bernardes; Stanley, H. Eugene (2004) [Artículo de periódico]
      In this work, we describe how the anomalous diffusivity is related to the structural anomalies. For this purpose, we study how the thermodynamics and the dynamics of low-temperature water are affected by the decrease of ...
    • Dynamical aspects of supercooled TIP3P–water in the grooves of DNA 

      Santos, Maike Antonio Faustino dos; Habitzreuter, Marco Antônio; Schwade, Marcelo Henrique; Borrasca Neto, Rubens; Antonacci, Matheus Brisola; Gonzatti, Guilherme Kilpp; Netz, Paulo Augusto; Barbosa, Marcia Cristina Bernardes (2019) [Artículo de periódico]
      We investigate by molecular dynamics simulations the mobility of the water located at the DNA minor and major grooves. We employ the TIP3P water model, and our system is analyzed for a range of temperatures 190–300 K. For ...
    • Investigation of the interaction of 2-(2’-Hydroxyphenyl)-benzoxazoles and their derivatives with B-DNA by docking and molecular dynamics 

      Grasel, Fábio dos Santos; Oliveira, Tiago Espinosa de; Netz, Paulo Augusto (2015) [Artículo de periódico]
      In this work we carried out a study covering conformational analysis, docking calculations and molecular dynamics (MD) simulations of six excited state intramolecular proton transfer (ESIPT)-fluorescent 2-(2’-hydroxyphen ...
    • Liquid crystal phase and waterlike anomalies in a core-softened shoulder-dumbbells system 

      Oliveira, Alan Barros de; Neves, Eduardo Barros; Gavazzoni, Cristina; Paukowski, Juliana Zacharias; Netz, Paulo Augusto; Barbosa, Marcia Cristina Bernardes (2010) [Artículo de periódico]
      Using molecular dynamics we investigate the thermodynamics, dynamics, and structure of 250 diatomic molecules interacting by a core-softened potential. This system exhibits thermodynamic, dynamic, and structural anomalies: ...
    • Simulation of the interactions between Tröger bases and DNA 

      Ricci, Clarisse Gravina; Netz, Paulo Augusto (2012) [Artículo de periódico]
      Bases de Tröger são moléculas que, devido à sua geometria, ligam-se de modo enantiosseletivo ao DNA. Usando dinâmica molecular, foram simuladas bases de Tröger com substituintes proflavina e fenantrolina. Partindo das bases ...
    • Static and dynamic properties of stretched water 

      Netz, Paulo Augusto; Starr, Francis W.; Stanley, H. Eugene; Barbosa, Marcia Cristina Bernardes (2001) [Artículo de periódico]
      We present the results of molecular dynamics simulations of the extended simple point charge model of water to investigate the thermodynamic and dynamic properties of stretched and supercooled water. We locate the liquid–gas ...
    • Structural anomalies for a three dimensional isotropic core-softned potential 

      Oliveira, Alan Barros de; Netz, Paulo Augusto; Colla, Thiago Escobar; Barbosa, Marcia Cristina Bernardes (2006) [Artículo de periódico]
      Using molecular dynamics simulations we investigate the structure of a system of particles interacting through a continuous core-softened interparticle potential. We found for the translational order parameter t a local ...
    • Structure and mobility of water confined in AlPO4-54 nanotubes 

      Gavazzoni, Cristina; Giovambattista, Nicolas; Netz, Paulo Augusto; Barbosa, Marcia Cristina Bernardes (2017) [Artículo de periódico]
      We performed molecular dynamics simulations of water confined within AlPO4-54 nanotubes. AlPO4-54 is an artificial material made of AlO4 and of PO4 in tetrahedra arranged in a periodic structure forming pores of approximately ...
    • Synthesis and enzymatic evaluation of the guanosine analogue 2-amino-6-mercapto-7-methylpurine ribonucleoside (MESG). Insights into the phosphorolysis reaction mechanism based on the blueprint transition state: sn1 or sn2 

      Silveira Neto, Brenno Amaro da; Lápis, Alexandre Augusto Moreira; Netz, Paulo Augusto; Spencer, John; Dias, Silvio Luis Pereira; Tamborim Takeuchi, Silvia Margonei Mesquita; Basso, Luiz Augusto; Santos, Diogenes Santiago; Dupont, Jairton (2010) [Artículo de periódico]
      A modificação experimental para a síntese do MESG (2-amino-6-mercapto-7-metilpurina ribonucleosídeo) 1 foi realizada com sucesso e sua caracterização total apresentada. ESI(+)-MSMS em alta resolução foram realizados indicando ...
    • Thermodynamic and dynamic anomalies for a three-dimensional isotropic core-softened potential 

      Oliveira, Alan Barros de; Netz, Paulo Augusto; Colla, Thiago Escobar; Barbosa, Marcia Cristina Bernardes (2006) [Artículo de periódico]
      Using molecular-dynamics simulations and integral equations (Rogers-Young, Percus-Yevick, and hypernetted chain closures) we investigate the thermodynamics of particles interacting with continuous core-softened intermolecular ...
    • Thermodynamic and dynamic anomalies for dumbbell molecules interacting with a repulsive ramplike potential 

      Netz, Paulo Augusto; Buldyrev, Sergey V.; Barbosa, Marcia Cristina Bernardes; Stanley, H. Eugene (2006) [Artículo de periódico]
      Using collision driven discrete molecular dynamics, we investigate the thermodynamics and dynamics of systems of 500 dumbbell molecules interacting by a purely repulsive ramplike discretized potential, consisting of n steps ...
    • Waterlike hierarchy of anomalies in continuous spherical shouldered potential 

      Oliveira, Alan Barros de; Franzese, Giancarlo; Netz, Paulo Augusto; Barbosa, Marcia Cristina Bernardes (2008) [Artículo de periódico]
      We investigate by molecular dynamics simulations a continuous isotropic core-softened potential with attractive well in three dimensions, introduced by Franzese [J. Mol. Liq. 136, 267 (2007)], that displays liquid-liquid ...