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FEPrepare: A Web-Based Tool for Automating the Setup of Rel..:

Stamatia Zavitsanou (9400856) ; Alexandros Tsengenes (11431161) ; Michail Papadourakis (5330390)...
https://figshare.com/articles/dataset/FEPrepare_A_Web-Based_Tool_for_Automating_the_Setup_of_Relative_Binding_Free_Energy_Calculations/16616853. , 2021

Link: https://doi.org/10.1021/acs.jcim.1c00215.s003

RT Journal
T1 <Title>FEPrepare: A Web-Based Tool for Automating the Setup of Relative Binding Free Energy Calculations</Title>

UL https://suche.suub.uni-bremen.de/peid=base-ftsmithonian:oai:figshare.com:article_16616853&Exemplar=1&LAN=DE
				
A1 Stamatia Zavitsanou (9400856)
A1 Alexandros Tsengenes (11431161)
A1 Michail Papadourakis (5330390)
A1 Giorgio Amendola (4350601)
A1 Alexios Chatzigoulas (6082277)
A1 Dimitris Dellis (2325910)
A1 Sandro Cosconati (561195)
A1 Zoe Cournia (650343)
YR 2021
K1 Biophysics
K1 Molecular Biology
K1 Pharmacology
K1 Biological Sciences not elsewhere classified
K1 Chemical Sciences not elsewhere classified
K1 Information Systems not elsewhere classified
K1 major md engines
K1 necessary files needed
K1 https :// feprepare
K1 md simulation
K1 parameter files
K1 input files
K1 using opls
K1 useful tool
K1 topology scheme
K1 technical challenges
K1 manual creation
K1 large numbers
K1 feprepare provides
K1 eu /
K1 efficient manner
K1 drug design
K1 describe feprepare
K1 based tool
K1 application note
JF https://figshare.com/articles/dataset/FEPrepare_A_Web-Based_Tool_for_Automating_the_Setup_of_Relative_Binding_Free_Energy_Calculations/16616853
LK http://dx.doi.org/https://doi.org/10.1021/acs.jcim.1c00215.s003
DO https://doi.org/10.1021/acs.jcim.1c00215.s003
SF ELIB - SuUB Bremen

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