Results 51 to 60 of about 628,558 (285)
Protocol for Molecular Dynamics Simulations of Proteins
Bio-Protocol, 2016 Molecular dynamics (MD) simulations have become one of the most important tools in understanding the behavior of bio-molecules on nanosecond to microsecond time scales.
MNV Prasad Gajula +2 more
doaj +1 more source
Aggregation of Amyloidogenic Peptide Uperin—Molecular Dynamics Simulations
Molecules, 2023 Uperin 3.5 is a remarkable natural peptide obtained from the skin of toadlets comprised of 17 amino acids which exhibits both antimicrobial and amyloidogenic properties.
Elena Ermakova +5 more
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Stochastic boundary conditions for molecular dynamics simulations
, 2011 In this paper we develop a stochastic boundary conditions (SBC) for event-driven molecular dynamics simulations of a finite volume embedded within an infinite environment.
Cheong, Siew Ann +3 more
core +1 more source
Rethinking plastic waste: innovations in enzymatic breakdown of oil‐based polyesters and bioplastics
FEBS Open Bio, EarlyView.Plastic pollution remains a critical environmental challenge, and current mechanical and chemical recycling methods are insufficient to achieve a fully circular economy. This review highlights recent breakthroughs in the enzymatic depolymerization of both oil‐derived polyesters and bioplastics, including high‐throughput protein engineering, de novo ...
Elena Rosini +2 more
wiley +1 more source
Monoamine transporters: Insights from molecular dynamics simulations
Frontiers in Pharmacology, 2015 The human monoamine transporters facilitate the reuptake of the neurotransmitters serotonin, dopamine, and norepinephrine from the synaptic cleft. Imbalance in monoaminergic neurotransmission is linked to various diseases including major depression ...
Julie eGrouleff +3 more
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Homologous expression and purification of human HAX‐1 for structural studies
FEBS Open Bio, EarlyView.This research protocol provides detailed instructions for cloning, expressing, and purifying large quantities of the intrinsically disordered human HAX‐1 protein, N‐terminally fused to a cleavable superfolder GFP, from mammalian cells. HAX‐1 is predicted to undergo posttranslational modifications and to interact with membranes, various cellular ...
Mariana Grieben
wiley +1 more source
Molecular simulations of cavitation bubble dynamics
Frontiers in PhysicsWe study the cavitation bubble that forms as a nano-scale spherical surface is detached from a flat surface using molecular dynamics (MD) simulations. This investigation maps the onset and early development stages of cavitation at the nanoscale. We study
Yuequn Fu, Eirik Grude Flekkøy
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Adaptive Multilevel Splitting in Molecular Dynamics Simulations*
ESAIM: Proceedings and Surveys, 2015 Adaptive Multilevel Splitting (AMS) is a replica-based rare event sampling method that has been used successfully in high-dimensional stochastic simulations to identify trajectories across a high potential barrier separating one ...
Aristoff David +3 more
doaj +1 more source
FEBS Open Bio, EarlyView.What factors make for an effective digital learning tool in Higher Education? This systematic review identifies elements of a digital tool that published examples reveal to be features of an engaging and impactful digital tool. A systematic literature search yielded 25 research papers for analysis.
Akmal Arzeman +4 more
wiley +1 more source