Journal Article

FZJ-2022-03312

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective

Ahmad, K.FZJ* ; Rizzi, A.FZJ* ; Capelli, R. ; Mandelli, D.FZJ* ; Lyu, W. ; Carloni, P. (Corresponding author)FZJ*

2022
Frontiers Lausanne

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Please use a persistent id in citations: http://hdl.handle.net/2128/31865  doi:10.3389/fmolb.2022.899805

Abstract: The dissociation rate (koff) associated with ligand unbinding events from proteins is a parameter of fundamental importance in drug design. Here we review recent major advancements in molecular simulation methodologies for the prediction of koff. Next, we discuss the impact of the potential energy function models on the accuracy of calculated koff values. Finally, we provide a perspective from high-performance computing and machine learning which might help improve such predictions.

Keyword(s): Basic research (1st) ; Condensed Matter Physics (2nd) ; Others (2nd)

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Contributing Institute(s):

1. Computational Biomedicine (IAS-5)
2. Computational Biomedicine (INM-9)

Research Program(s):

1. 1215 - Simulations, Theory, Optics, and Analytics (STOA) (POF4-121) (POF4-121)
2. HBP SGA3 - Human Brain Project Specific Grant Agreement 3 (945539) (945539)

Appears in the scientific report 2022

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Database coverage:
; ; ; ; Article Processing Charges ; BIOSIS Previews ; Biological Abstracts ; Clarivate Analytics Master Journal List ; DOAJ Seal ; Essential Science Indicators ; Fees ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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