Molecular dynamics-driven drug discovery: leaping forward with confidence.
Sign Up to like & getrecommendations! Published in 2017 at "Drug discovery today"
DOI: 10.1016/j.drudis.2016.11.001
Abstract: Given the significant time and financial costs of developing a commercial drug, it remains important to constantly reform the drug discovery pipeline with novel technologies that can narrow the candidates down to the most promising… read more here.
Keywords: molecular dynamics; drug; discovery; driven drug ... See more keywords
Predicting fungal community dynamics driven by competition for space
Sign Up to like & getrecommendations! Published in 2019 at "Fungal Ecology"
DOI: 10.1016/j.funeco.2019.04.003
Abstract: Abstract Predicting fungal community dynamics requires methods combining theory with experiments. Different elements of spatial competition influence interaction outcomes, and consequently community dynamics. Despite the literature on such elements, no theoretical study has tested the… read more here.
Keywords: competition; community dynamics; predicting fungal; fungal community ... See more keywords
Non-Redfieldian dynamics driven by phytoplankton phosphate frugality explain nutrient and chlorophyll patterns in model simulations for the Mediterranean Sea
Sign Up to like & getrecommendations! Published in 2019 at "Progress in Oceanography"
DOI: 10.1016/j.pocean.2019.02.005
Abstract: Highlights • Fixed nutrient ratio not appropriate to simulate the chemical conditions in the Mediterranean Sea.• A simple approach allows to apply the ‘line of frugality’ to biogeochemical models.• Nutrient and plankton simulations improve with… read more here.
Keywords: frugality; dynamics driven; mediterranean sea; redfieldian dynamics ... See more keywords
Structural Dynamics-Driven Discovery of Anticancer and Antimetastatic Effects of Diltiazem and Glibenclamide Targeting Urokinase Receptor.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.2c01663
Abstract: Diltiazem and glibenclamide are commonly used hypotensive and antidiabetic drugs. This study reports the discovery of the potential antitumor and antimetastatic effects of these two drugs using a structural dynamics-driven virtual screening targeting urokinase receptor… read more here.
Keywords: antimetastatic effects; dynamics driven; diltiazem glibenclamide; targeting urokinase ... See more keywords
Exciton-to-Charge Dynamics Driven by the Nonuniform Polymer Packing at Donor/Acceptor Interfaces
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.9b11575
Abstract: Although the encouraging power conversion efficiency of over 15% has been achieved for polymer solar cells (PSCs), the details of exciton-to-charge dynamics and the corresponding energy loss are ye... read more here.
Keywords: nonuniform polymer; charge dynamics; driven nonuniform; exciton charge ... See more keywords
Dynamics of driven polymer transport through a nanopore
Sign Up to like & getrecommendations! Published in 2021 at "Nature Physics"
DOI: 10.1038/s41567-021-01268-2
Abstract: The transport of polymers across nanoscale pores underpins many biological processes, such as the ejection of bacteriophage DNA into a host cell and the transfer of genes between bacteria. The movement of polymers into and… read more here.
Keywords: driven polymer; polymer transport; transport; translocation ... See more keywords
Two-rate periodic protocol with dynamics driven through many cycles
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.95.085141
Abstract: We study the long time dynamics in closed quantum systems periodically driven via time dependent parameters with two frequencies $\omega_1$ and $\omega_2=r \omega_1$. Tuning of the ratio $r$ there can unleash plenty of dynamical phenomena… read more here.
Keywords: two rate; rate periodic; periodic protocol; rate ... See more keywords
Nonlinear Magnetization Dynamics Driven by Strong Terahertz Fields.
Sign Up to like & getrecommendations! Published in 2019 at "Physical review letters"
DOI: 10.1103/physrevlett.123.197204
Abstract: We present a comprehensive experimental and numerical study of magnetization dynamics in a thin metallic film triggered by single-cycle terahertz pulses of ∼20 MV/m electric field amplitude and ∼1 ps duration. The experimental dynamics is probed using… read more here.
Keywords: nonlinear magnetization; terahertz; magnetization; driven strong ... See more keywords