Journal Article

FZJ-2021-01690

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Expanding the boundaries of ligand–target modeling by exascale calculations

Bolnykh, V.FZJ* ; Rossetti, G.FZJ* ; Rothlisberger, U. ; Carloni, P. (Corresponding author)FZJ*

2021
Wiley-Blackwell Malden, MA

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Please use a persistent id in citations: http://hdl.handle.net/2128/28746  doi:10.1002/wcms.1535

Abstract: Molecular simulations and molecular docking are widely used tools to investigate ligand/target interactions and in drug design. High‐performance computing (HPC) is boosting both the accuracy and predictive power of these approaches. With the advent of exascale computing, HPC may become standardly applied in many drug design campaigns and pharmacological applications. This review discusses how innovative HPC algorithms and hardware are being exploited in current simulations and docking codes, pointing also at some of the limitations of these approaches. The focus is on technical aspects which might not be all that familiar to the computational pharmacologist.

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Contributing Institute(s):

1. Computational Biomedicine (IAS-5)
2. Computational Biomedicine (INM-9)
3. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 525 - Decoding Brain Organization and Dysfunction (POF4-525) (POF4-525)
2. 524 - Molecular and Cellular Information Processing (POF4-524) (POF4-524)
3. 5111 - Domain-Specific Simulation Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) (POF4-511)
4. DFG project 291198853 - FOR 2518: Funktionale Dynamik von Ionenkanälen und Transportern - DynIon - (291198853)

Appears in the scientific report 2021

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; DEAL Wiley ; Essential Science Indicators ; IF >= 15 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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