Exploració per tema "Molecular dynamics"
Ara es mostren els items 21-40 de 159
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Combining rapid and sustained insulin release from conducting hydrogels for glycemic control
(Elsevier, 2022-10-29)
Article
Accés restringit per política de l'editorialInnovative insulin delivery systems contemplate combining multi-pharmacokinetic profiles for glycemic control. Two device configurations have been designed for the controlled release of insulin using the same chemical ... -
Comment on
(2010-01-15)
Article
Accés restringit per política de l'editorial -
Competing structures within the first shell of liquid C2Cl6: a molecular dynamics study
(2014-02-28)
Article
Accés obertWe present a detailed study on the liquid structure of hexachloroethane (C2Cl6) within the first shell using the proper Euler-angles convention. Molecular dynamics is used and the van der Waals picture of a liquid is taken ... -
Computer simulation of liquid methanol ii:system size effects
(1991-01)
Article
Accés restringit per política de l'editorialA series of molecular dynamics simulations of liquid methanol has been carried out on a supernode transputer array. Four system sizes from 125 to 512 molecules have been considered, in order to study the effect of system ... -
Computer simulation of the atomic behaviour in condensed phases
(Universitat Politècnica de Barcelona. Centre de Càlcul, 1987)
Article
Accés obertMolecular dynamics simulation method for the study of condensed phases of matter is described in this paper. Computer programs for the simulation of atomic motion have been developed. Time-saving techniques, like the ... -
Computer simulation study of ion-water and water-water hydrogen bonds in methanesulfonic acid solutions at room temperature
(2023-05-01)
Article
Accés obertClassical molecular dynamics simulations of aqueous methanesulfonic acid solutions have been con- ducted at room temperature in the entire composition range. The dissociation of the acid has been con- sidered according to ... -
Computer simulations on oxidative stress-induced reactions in SARS-CoV-2 spike glycoprotein: a multi-scale approach
(Springer Nature, 2022-01-01)
Article
Accés obertOxidative stress, which occurs when an organism is exposed to an adverse stimulus that results in a misbalance of antioxidant and pro-oxidants species, is the common denominator of diseases considered as a risk factor for ... -
Conformational Heterogeneity of Unbound Proteins Enhances Recognition in Protein–Protein Encounters
(American Chemical Society, 2016-06-20)
Article
Accés obertTo understand cellular processes at the molecular level we need to improve our knowledge of protein−protein interactions, from a structural, mechanistic, and energetic point of view. Current theoretical studies and ... -
Copper diffusion rates and hopping pathways in superionic Cu2Se
(2021-08-15)
Article
Accés restringit per política de l'editorialThe ultra-low thermal conductivity of Cu2Se is well established, but so far there is no consensus on the underlying mechanism. One proposal is that the fast-ionic diffusion of copper suppresses the acoustic phonons. The ... -
Design and development of an interactive visualization tools for molecular dynamics simulation data
(Universitat Politècnica de Catalunya, 2019-01-29)
Projecte Final de Màster Oficial
Accés obert
Realitzat a/amb: Università degli Studi di MilanoThe 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 ... -
Desorden y defectos topologicos en la red de vortices de un superconductor
(Universitat Politècnica de Catalunya, 2008-09-15)
Projecte Final de Màster Oficial
Accés obertSe ha estudiado la corriente crítica de un superconductor mediante métodos de dinámica molecular, considerando un sistema de vórtices bidimensional. Se ha observado la variación de la corriente crítica con el número de ... -
Determinación de la estructura tridimensional de un péptido inhibidor del VIH mediante estudios de NMR y dinámica molecular
(Universitat Politècnica de Catalunya, 2017-05-23)
Projecte Final de Màster Oficial
Accés obertEl trabajo de ingeniería con biomoléculas implica enfrentarse a elementos de una magnitud muy pequeña, pero de una complejidad elevada. Para poder de alguna manera observar su comportamiento, es habitual recurrir a las ... -
Diffusion and spectroscopy of water and lipids in fully hydrated dimyristoylphosphatidylcholine bilayer membranes
(2014-03-10)
Article
Accés obertMicroscopic 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 ... -
Discovering and targeting dynamic drugging pockets of oncogenic proteins: the role of magnesium in conformational changes of the G12D mutated Kirsten Rat Sarcoma-guanosine diphosphate complex
(2022-11-10)
Article
Accés obertKRAS-G12D mutations are the one of most frequent oncogenic drivers in human cancers. Unfortunately, no therapeutic agent directly targeting KRAS-G12D has been clinically approved yet, with such mutated species remaining ... -
Distribution of dopant ions around poly(3,4-ethylenedioxythiophene) chains: a theoretical study
(2017-04-21)
Article
Accés obertThe effect of counterions and multiple polymer chains on the properties and structure of poly(3,4-ethylenedioxythiophene) (PEDOT) doped with ClO4- has been examined using density functional theory (DFT) calculations with ... -
Docking-based identification of small-molecule binding sites at protein-protein interfaces
(Elsevier, 2020)
Article
Accés obertProtein-protein interactions play an essential role in many biological processes, and their perturbation is a major cause of disease. The use of small molecules to modulate them is attracting increased attention, but protein ... -
Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane
(2015-10-07)
Article
Accés obertA thorough characterization of the gamma, beta, and glass phases of deuterated 1,1,2,2 tetrachloroethane (C2D2Cl4) via nuclear quadrupole resonance and Molecular Dynamic Simulations (MDSs) is reported. The presence of ... -
Dynamic Failure of Advanced Ceramics using Molecular Dynamics Simulations
(Universitat Politècnica de Catalunya, 2020-07-12)
Projecte Final de Màster Oficial
Accés obert
Realitzat a/amb: University of AlbertaThis project has been mainly focused on the validation of the model of Al2O3 that will be used to study the mechanical behavior of alumina under shock loading conditions through the application of Molecular Dynamics ... -
Dynamic heterogeneity in an orientational glass
(2017-11-14)
Article
Accés obertThe family of compounds CBrnCl4-n has been proven helpful in unraveling microscopic mechanisms responsible for glassy behavior. Some of the family members show translational ordered phases with minimal disorder which appears ... -
Dynamical aspects of intermolecular proton transfer in liquid water and low-density amorphous ices
(2014-05-19)
Article
Accés obertThe microscopic dynamics of an excess proton in water and in low-density amorphous ices has been studied by means of a series of molecular dynamics simulations. Interaction of water with the proton species was modelled ...