Results 61 to 70 of about 628,558 (285)

Automated FRAP microscopy for high‐throughput analysis of protein dynamics in chromatin organization and transcription

FEBS Open Bio, EarlyView.
RoboMic is an automated confocal microscopy pipeline for high‐throughput functional imaging in living cells. Demonstrated with fluorescence recovery after photobleaching (FRAP), it integrates AI‐driven nuclear segmentation, ROI selection, bleaching, and analysis.
Selçuk Yavuz, Bart Geverts, Johan A. Slotman, Andrea Sacchetti, Stefan Prekovic, Martin E. van Royen, Adriaan B. Houtsmuller   +6 more
wiley   +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

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

Simulation of quantum zero-point effects in water using a frequency-dependent thermostat

, 2013
Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point temperature ...
Fernández-Serra, M. V., Ganeshan, Sriram, Ramírez, Rafael   +2 more
core   +1 more source

Phase changes in 38 atom Lennard-Jones clusters. II: A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical [PDF]

, 2000
We study the 38-atom Lennard-Jones cluster with parallel tempering Monte Carlo methods in the microcanonical and molecular dynamics ensembles. A new Monte Carlo algorithm is presented that samples rigorously the molecular dynamics ensemble for a system ...
Calvo, F., Doll, J. D., Freeman, David L., Neirotti, J. P.   +3 more
core   +3 more sources

Polarization‐resolved femtosecond Vis/IR spectroscopy tailored for resolving weak signals in biological samples using minimal sample volume

FEBS Open Bio, EarlyView.
Unique biological samples, such as site‐specific mutant proteins, are available only in limited quantities. Here, we present a polarization‐resolved transient infrared spectroscopy setup with referencing to improve signal‐to‐noise tailored towards tracing small signals. We provide an overview of characterizing the excitation conditions for polarization‐
Clark Zahn, Karsten Heyne
wiley   +1 more source

Tribochemistry: A Review of Reactive Molecular Dynamics Simulations

Lubricants, 2020
Tribochemistry, the study of chemical reactions in tribological interfaces, plays a critical role in determining friction and wear behavior. One method researchers have used to explore tribochemistry is “reactive” molecular dynamics simulation based on ...
Ashlie Martini, Stefan J. Eder, Nicole Dörr   +2 more
doaj   +1 more source

Ab-Initio Molecular Dynamics

, 2013
Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems.
Alavi, Alder, Almlöf, Alonso, Andrade, Arias, Baroni, Bendt, Benoit, Berendsen, Berne, Binder, Binder, Blöchl, Blöchl, Blöchl, Born, Bornemann, Briggs, Camellone, Car, Caravati, Caravati, Caravati, Caravati, Caravati, Caravati, Ceperley, Ceperley, Ceriotti, Ceriotti, Chandler, Cucinotta, Dai, Dreizler, Ehrenfest, Engel, Ferguson, Fermi, Feynman, Feynman, Foulkes, Frenkel, Galli, Gan, Gilbert, Gillan, Goedecker, Goedecker, Guidon, Guidon, Guidon, Habershon, Harriman, Harris, Hartree, Hassanali, Hellmann, Herbert, Hohenberg, Hutter, Iannuzzi, Jones, Kalos, Khaliullin, Khaliullin, Koch, Kohanoff, Kohn, Kohn, Kolafa, Kolafa, Krack, Krack, Krack, Krajewski, Kresse, Kresse, Kresse, Kühne, Kühne, Kühne, Kühne, Laasonen, Landau, Levy, Lieb, Lippert, Lippert, Liu, Los, Los, Luduena, Luduena, Martin, Martyna, Marx, Marx, Marzari, McWeeny, Mermin, Metropolis, Modine, Morrone, Mostofi, Niklasson, Niklasson, Palser, Parr, Parrinello, Pascal, Pastore, Payne, Perdew, Pulay, Putrino, Rahman, Rapacioli, Rapaport, Ricci, Richters, Röhrig, Scheffler, Schlegel, Schmid, Selloni, Sharma, Smargiassi, Tangney, Tangney, Thomas, Thomas, Todorova, Tuckerman, Tuckerman, Tymczak, VandeVondele, VandeVondele, VandeVondele, Yang, Zhang   +140 more
core   +1 more source

The role of lipid metabolism in neuronal senescence

FEBS Open Bio, EarlyView.
Disrupted lipid metabolism, through alterations in lipid species or lipid droplet accumulation, can drive neuronal senescence. However, lipid dyshomeostasis can also occur alongside neuronal senescence, further amplifying tissue damage. Delineating how lipid‐induced senescence emerges in neurons and glial cells, and how it contributes to ageing and ...
Dikaia Tsagkari, Eleftheria Panagiotidou, Nektarios Tavernarakis   +2 more
wiley   +1 more source

Crystal nucleation of colloidal hard dumbbells

, 2010
Using computer simulations we investigate the homogeneous crystal nucleation in suspensions of colloidal hard dumbbells. The free energy barriers are determined by Monte Carlo simulations using the umbrella sampling technique. We calculate the nucleation
Dijkstra, Marjolein, Ni, Ran
core   +2 more sources