Results 1 to 10 of about 7,932,784 (254)

Computational Spectroscopy and Reaction Dynamics

CHIMIA, 2011
Physico- and bio-chemical processes on the femto- to picosecond time scale are ideally suited to be investigated with all-atom simulations.
Pierre-Andre Cazade, Stephan Lutz, Myung Won Lee, Markus Meuwly   +3 more
doaj   +1 more source

The structural integrity of human TFF1 under reducing conditions

Redox Biology
The trefoil factor family (TFF) comprises three secretory peptides (TFF1, TFF2, TFF3) that regulate diverse physiological processes to maintain gastrointestinal mucosal integrity and homeostasis.
Dilsah Nur Elmaci, Gene Hopping, Werner Hoffmann, Markus Muttenthaler, Matthias Stein   +4 more
doaj   +1 more source

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, Anuj Kumar, Johny Ijaq   +2 more
doaj   +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, Lucy Kate Ladefoged, Heidi eKoldsø, Birgit eSchiøtt   +3 more
doaj   +1 more source

Internal lipid bilayer friction coefficient from equilibrium canonical simulations

Journal of Physics Communications, 2023
A fundamental result in the theory of Brownian motion is the Einstein-Sutherland relation between mobility and diffusion constant. Any classical linear response transport coefficient obeys a similar Einstein-Helfand relation.
Othmene Benazieb, Lisa Berezovska, Fabrice Thalmann   +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, Olga Makshakova, Rauf Kurbanov, Ilya Ibraev, Yuriy Zuev, Igor Sedov   +5 more
doaj   +1 more source

Molecular simulations of cavitation bubble dynamics

Frontiers in Physics
We 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
doaj   +1 more source

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, Lelièvre Tony, Mayne Christopher G., Teo Ivan   +3 more
doaj   +1 more source

Targeting Mycobacterium tuberculosis InhA with Phytochemicals: Insights from Molecular Docking and Dynamics Simulations

Journal of Pure and Applied Microbiology
The emergence of multidrug-resistant Mycobacterium tuberculosis (Mtb) strains has rendered many frontline antituberculosis agents ineffective, necessitating the urgent identification of novel therapeutic targets.
Jagriti Singh, Vinny Virdi, Kratika Singh, Rolee Sharma, Dipesh Kumar Verma   +4 more
doaj   +1 more source

Molecular Dynamics Simulations of Liposomes: Structure, Dynamics, and Applications

Membranes
Liposomes are nanoscale, spherical vesicles composed of phospholipid bilayers, typically ranging from 50 to 200 nm in diameter. Their unique ability to encapsulate both hydrophilic and hydrophobic molecules makes them powerful nanocarriers for drug ...
Ehsan Khodadadi, Ehsaneh Khodadadi, Parth Chaturvedi, Mahmoud Moradi   +3 more
doaj   +1 more source