Results 91 to 100 of about 9,913,960 (313)

Finite particle size effects on dynamic and structural properties of deep eutectic solvents based on caprylic acid: From a perspective of molecular dynamics simulation

Results in Engineering
The increasing interest of the pharmaceutical industry in deep eutectic solvents (DESs) has heightened the demand for predicting their bulk properties and advancing the development of these eco-friendly solvents.
Samaneh Barani Pour, Mitra Dabbagh Hosseini pour, Jaber Jahanbin Sardroodi   +2 more
doaj   +1 more source

Study on instability mechanism of KCl/PHPA drilling waste fluid

Open Physics, 2023
The KCl/PHPA waste drilling fluid is produced during drilling operations in Bohai Oilfield, China, which cannot be directly used or discharged, it needs to be flocculated.
Guo Xiaoxuan, Li Bin, Zhang Guilei, Yan Haiyuan, Li Wei, Fan Zhenzhong, Tong Qilei   +6 more
doaj   +1 more source

Computational prediction of L_{3} EXAFS spectra of gold nanoparticles from classical molecular dynamics simulations

, 2011
We present a computational approach for the simulation of extended x-ray absorption fine structure (EXAFS) spectra of nanoparticles directly from molecular dynamics simulations without fitting any of the structural parameters of the nanoparticle to ...
Comaschi, Tatiana, Price, Stephen W.T., Roscioni, Otello Maria, Russell, Andrea E., Skylaris, Chris-Kriton, Zonias, Nicholas   +5 more
core   +1 more source

Avoiding False Positive Conclusions in Molecular Simulation: The Importance of Replicas.

Journal of Chemical Theory and Computation, 2018
Molecular simulations are a computational technique used to investigate the dynamics of proteins and other molecules. The free energy landscape of these simulations is often rugged, and minor differences in the initial velocities, floating-point ...
B. Knapp, Luis Ospina, C. Deane
semanticscholar   +1 more source

Navigating new norms: a systematic review of factors for the development of effective digital tools in higher education

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, Jessica Haines, Connie Pritchard, Stephen Rutherford, Nigel Francis   +4 more
wiley   +1 more source

Dynamics in a supercooled molecular liquid: Theory and Simulations

, 2000
We report extensive simulations of liquid supercooled states for a simple three-sites molecular model, introduced by Lewis and Wahnstr"om [L. J. Lewis and G. Wahnstr"om, Phys. Rev. E 50, 3865 (1994)] to mimic the behavior of ortho-terphenyl.
A. Heuer, A. Tölle, A. Winkler, Adele Rinaldi, B. Doliwa, B. J. Alder, C. Donati, C. Masciovecchio, C. Theis, C. Theis, D. J. Plazek, D. Morineau, D. Morineau, E. Bartsch, E. La Nave, F. Sciortino, F. Sciortino, F. Sciortino, F. Sciortino, F. Sciortino, F. Sciortino, F. Sciortino, F. W. Starr, Francesco Sciortino, G. Monaco, G. Monaco, G. Wahnström, J. Horbach, J. P. Hansen, J. Wuttke, J.-L. Barrat, L. Angelani, L. Fabbian, L. Fabbian, L. Fabbian, L. Fabbian, L. J. Lewis, M. C. Ribeiro, M. Fuchs, M. Nauroth, P. Gallo, Piero Tartaglia, R. Schilling, S. Büchner, S. K. Lai, S. Kämmerer, S. Mossa, S. Sastri, S.-H. Chong, S.-H. Chong, S.-H. Chong, T. Franosch, T. Scheidsteger, W. Gotze, W. Götze, W. Kob, W. Kob, W. Petry   +57 more
core   +1 more source

TTClust: A Versatile Molecular Simulation Trajectory Clustering Program with Graphical Summaries

Journal of Chemical Information and Modeling, 2018
It is extremely helpful to be able to partition the thousands of frames produced in molecular dynamics simulations into a limited number of most dissimilar conformations.
Thibault Tubiana, Jean-Charles Carvaillo, Y. Boulard, S. Bressanelli   +3 more
semanticscholar   +1 more source

TMC4 localizes to multiple taste cell types in the mouse taste papillae

FEBS Open Bio, EarlyView.
Transmembrane channel‐like 4 (TMC4), a voltage‐dependent chloride channel, plays a critical role in amiloride‐insensitive salty taste transduction. TMC4 is broadly expressed in all mature taste cell types, suggesting a possible involvement of multiple cell types in this pathway.
Momo Murata, Yoshikazu Saito, Yoichi Kasahara, Wataru Fujii, Takumi Misaka, Tomiko Asakura, Masataka Narukawa   +6 more
wiley   +1 more source

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

Integrating Molecular Simulation and Experimental Data: A Bayesian/Maximum Entropy reweighting approach

bioRxiv, 2018
We describe a Bayesian/Maximum entropy (BME) procedure and software to construct a conformational ensemble of a biomolecular system by integrating molecular simulations and experimental data. First, an initial conformational ensemble is constructed using
Sandro Bottaro, Tone Bengtsen, K. Lindorff‐Larsen   +2 more
semanticscholar   +1 more source