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Found 55,766 results

Filters: Computational simulations

Algorithmic differentiation improves the computational efficiency of OpenSim-based optimal control simulations of movement
Falisse, A.; Serrancoli, G.; Dembia, C. L.; Gillis, J.; De Groote, F.
biorxiv. 2019-05-21. Preprint
Source:biorxiv
PPRID: 10.1101/644245v1 doi:10.1371/journal.pone.0217730
Current status of multiscale simulations on GPCRs.
Serdar Durdagi, Berna Dogan, Ismail Erol, Gülru Kayık, Busecan Aksoydan
Curr Opin Struct Biol. 04, 2019.55:93-103 Print-Electronic
Source:PubMed
PMID: 31082696 doi:10.1016/j.sbi.2019.02.013
The next revolution in computational simulations: Harnessing AI and quantum computing in molecular dynamics.
Anna Lappala
Curr Opin Struct Biol. Dec, 2024.89:102919 Print-Electronic
Source:PubMed
PMID: 39306949 doi:10.1016/j.sbi.2024.102919
Increasing Computational Efficiency of CFD Simulations of Reactive Flows at Catalyst Surfaces through Dynamic Load Balancing.
Daniele Micale, Mauro Bracconi, Matteo Maestri
ACS Eng Au. Jun 19, 2024.4(3):312-324 Electronic-eCollection
Source:PubMed
PMID: 38911942 doi:10.1021/acsengineeringau.3c00066
Multidimensional Replica Exchange Simulations for Efficient Constant pH and Redox Potential Molecular Dynamics.
Vinícius Wilian D Cruzeiro, Adrian E Roitberg
J Chem Theory Comput. Feb 12, 2019.15(2):871-881 Print-Electronic
Source:PubMed
PMID: 30615455 doi:10.1021/acs.jctc.8b00935
MRI-based computational model generation for cerebral perfusion simulations in health and ischaemic stroke
Jozsa, T. I.; Petr, J.; Barkhof, F.; Payne, S. J.; Mutsaerts, H. J.
biorxiv. 2022-09-08. Preprint
Source:biorxiv
PPRID: 10.1101/2022.09.07.506940v1 doi:NA
Coarse-graining simulation approaches for polymer melts: the effect of potential range on computational efficiency.
Mohammadhasan Dinpajooh, Marina G Guenza
Soft Matter. Sep 11, 2018.14(35):7126-7144 Print
Source:PubMed
PMID: 30070292 doi:10.1039/c8sm00868j
Molecular dynamics simulations and applications in computational toxicology and nanotoxicology.
Chandrabose Selvaraj, Sugunadevi Sakkiah, Weida Tong, Huixiao Hong
Food Chem Toxicol. Feb, 2018.112:495-506 Print-Electronic
Source:PubMed
PMID: 28843597 doi:10.1016/j.fct.2017.08.028
Using computational simulations to quantify genetic load and predict extinction risk
Kyriazis, C. C.; Robinson, J. A.; Lohmueller, K. E.
biorxiv. 2022-08-15. Preprint
Source:biorxiv
PPRID: 10.1101/2022.08.12.503792v1 doi:NA
PyRates - A Python Framework for Rate-Based Neural Simulations
Gast, R.; Rose, D. F.; Moeller, H. E.; Weiskopf, N.; Knoesche, T. R.
biorxiv. 2019-04-17. Preprint
Source:biorxiv
PPRID: 10.1101/608067v2 doi:10.1371/journal.pone.0225900
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