O Demerdash
Overview
Explore the profile of O Demerdash including associated specialties, affiliations and a list of published articles.
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Articles
2
Citations
72
Followers
0
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Recent Articles
1.
Acharya A, Agarwal R, Baker M, Baudry J, Bhowmik D, Boehm S, et al.
J Chem Inf Model
. 2020 Dec;
60(12):5832-5852.
PMID: 33326239
We present a supercomputer-driven pipeline for in silico drug discovery using enhanced sampling molecular dynamics (MD) and ensemble docking. Ensemble docking makes use of MD results by docking compound databases...
2.
Acharya A, Agarwal R, Baker M, Baudry J, Bhowmik D, Boehm S, et al.
ChemRxiv
. 2020 Nov;
PMID: 33200117
We present a supercomputer-driven pipeline for drug discovery using enhanced sampling molecular dynamics (MD) and ensemble docking. We also describe preliminary results obtained for 23 systems involving eight protein targets...