Listar por materia "Molecular dynamics"
Mostrando publicaciones 1-8 de 8
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Atomistic study of CoCrCuFeNi high entropy alloy nanoparticles: role of chemical complexity
(2024)High entropy alloy nanoparticles are envisaged as one of the most interesting materials compared to monoatomic materials due to their modulated properties in terms of their convenient surface-to-volume ratio. However, ...
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Evaluation of new antihypertensive drugs designed in silico using Thermolysin as a target
(2020)The search for new therapies for the treatment of Arterial hypertension is a major concern in the scientific community. Here, we employ a computational biochemistry protocol to evaluate the performance of six compounds ...
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Influence of grain size on mechanical properties of a refractory high entropy alloy under uniaxial tension
(2023)There is a growing interest in High Entropy Alloys (HEAs) due to their outstanding mechanical properties. Most simulation studies have focused on face-centered cubic (fcc) HEAs; however, bcc HEAs can offer a larger elastic ...
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Nanoporous amorphous carbon with exceptional ultra-high strength
(2023)Nanoporous materials show a promising combination of mechanical properties in terms of their relative density; while there are numerous studies based on metallic nanoporous materials, here we focus on amorphous carbon with ...
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On the nature of the enzyme–substrate complex and the reaction mechanism in human Arginase I. A combined molecular dynamics and QM/MM study
(2020)We present here a complete detailed theoretical analysis of l-arginine hydrolysis catalyzed by human arginase I (HARGI). Our study combines classical molecular dynamics (MD) simulations of different models for the ...
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Probing radiation resistance in simulated metallic core–shell nanoparticles
(2023)We present molecular dynamics (MD) simulations of radiation damage in Fe nanoparticles (NP) and bimetallic FeCu core–shell nanoparticles (CSNP). The CSNP includes a perfect body-centered cubic (bcc) Fe core coated with a ...
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Structural, mechanical and rheological characterization of ZrNb metallic glasses using atomistic simulations
(2024)This study investigates the structural, mechanical, and rheological properties of ZrNb metallic glasses using molecular dynamics simulations. The glass transition temperature was found to be influenced by the Nb content, ...
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Structure/activity analysis of TASK-3 channel antagonists based on a 5,6,7,8 tetrahydropyrido[4,3-d]pyrimidine
(2019)TASK-3 potassium (K+) channels are highly expressed in the central nervous system, regulating the membrane potential of excitable cells. TASK-3 is involved in neurotransmitter action and has been identified as an oncogenic ...