scholarly journals DFFR: A New Method for High-Throughput Recalibration of Automatic Force-Fields for Drugs

2020 ◽  
Vol 16 (10) ◽  
pp. 6598-6608
Author(s):  
David Moreno ◽  
Sanja Zivanovic ◽  
Francesco Colizzi ◽  
Adam Hospital ◽  
Juan Aranda ◽  
...  
APL Materials ◽  
2020 ◽  
Vol 8 (8) ◽  
pp. 081111
Author(s):  
Ryo Kobayashi ◽  
Yasuhiro Miyaji ◽  
Koki Nakano ◽  
Masanobu Nakayama

Viruses ◽  
2019 ◽  
Vol 11 (4) ◽  
pp. 324 ◽  
Author(s):  
Jian Jiang ◽  
Junfei Ma ◽  
Bin Liu ◽  
Ying Wang

Plant–viroid interactions represent a valuable model for delineating structure–function relationships of noncoding RNAs. For various functional studies, it is desirable to minimize sample variations by using DNA, RNA, and proteins co-purified from the same samples. Currently, most of the co-purification protocols rely on TRI Reagent (Trizol as a common representative) and require protein precipitation and dissolving steps, which render difficulties in experimental handling and high-throughput analyses. Here, we established a simple and robust method to minimize the precipitation steps and yield ready-to-use RNA and protein in solutions. This method can be applied to samples in small quantities, such as protoplasts. Given the ease and the robustness of this new method, it will have broad applications in virology and other disciplines in molecular biology.


The Analyst ◽  
2016 ◽  
Vol 141 (1) ◽  
pp. 319-330 ◽  
Author(s):  
Yang Jun Kang ◽  
Young-Ran Ha ◽  
Sang-Joon Lee

We propose a new method to measure deformability of blood samples containing hematological disorders with high throughput and precise detection of subpopulations.


2009 ◽  
Vol 108 ◽  
pp. S121
Author(s):  
Yoshiteru Aoi ◽  
Tatsurou Suzuki ◽  
Takeshi Kushimoto ◽  
Hiroaki Ohta ◽  
Satoshi Tsuneda
Keyword(s):  

2013 ◽  
Vol 34 (9) ◽  
pp. 1189-1194 ◽  
Author(s):  
Dario Vianello ◽  
Federica Sevini ◽  
Gastone Castellani ◽  
Laura Lomartire ◽  
Miriam Capri ◽  
...  

2021 ◽  
Author(s):  
Lauren Takahashi ◽  
Thanh Nhat Nguyen ◽  
Sunao Nakanowatari ◽  
Aya Fujiwara ◽  
Toshiaki Taniike ◽  
...  

Catalyst data created through high-throughput experimentation is transformed into catalyst knowledge networks, leading to a new method of catalyst design where successfully designed catalysts result in high C2 yields during the OCM reaction.


2019 ◽  
Author(s):  
Sayaka Miura ◽  
Koichiro Tamura ◽  
Sergei L. Kosakovsky Pond ◽  
Louise A. Huuki ◽  
Jessica Priest ◽  
...  

ABSTRACTPathogen timetrees are phylogenies scaled to time. They reveal the temporal history of a pathogen spread through the populations as captured in the evolutionary history of strains. These timetrees are inferred by using molecular sequences of pathogenic strains sampled at different times. That is, temporally sampled sequences enable the inference of sequence divergence times. Here, we present a new approach (RelTime with Dated Tips [RTDT]) to estimating pathogen timetrees based on the relative rate framework underlying the RelTime approach. RTDT does not require many of the priors demanded by Bayesian approaches, and it has light computing requirements. We found RTDT to be accurate on simulated datasets evolved under a variety of branch rates models. Interestingly, we found two non-Bayesian methods (RTDT and Least Squares Dating [LSD]) to perform similar to or better than the Bayesian approaches available in BEAST and MCMCTree programs. RTDT method was found to generally outperform all other methods for phylogenies in with autocorrelated evolutionary rates. In analyses of empirical datasets, RTDT produced dates that were similar to those from Bayesian analyses. Speed and accuracy of the new method, as compared to the alternatives, makes it appealing for analyzing growing datasets of pathogenic strains. Cross-platform MEGA X software, freely available from http://www.megasoftware.net, now contains the new method for use through a friendly graphical user interface and in high-throughput settings.AUTHOR SUMMARYPathogen timetrees trace the origins and evolutionary histories of strains in populations, hosts, and outbreaks. The tips of these molecular phylogenies often contain sampling time information because the sequences were generally obtained at different times during the disease outbreaks and propagation. We have developed a new method for inferring timetrees for phylogenies with tip dates, which improves on widely-used Bayesian methods (e.g., BEAST) in computational efficiency and does not require prior specification of population parameters, branch rate model, or clock model. We performed extensive computer simulation and found that RTDT performed better than the other methods for the estimation of divergence times at deep node in phylogenies where evolutionary rates were autocorrelated. The new method is available in the cross-platform MEGA software package that provides a graphical user interface, and allows use via a command line in scripting and high throughput analysis (www.megasoftware.net).


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