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HPC-aided design of drugs with improved kinetics of binding

CoordinatorCapelli, Riccardo
Grant period2018-11-01 - 2019-10-31
Funding bodyVSR/JARA
IdentifierG:(DE-Juel1)jias5d_20181101

Note: JSC computation time grant
 

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Accuracy of Molecular Simulation-Based Predictions of k off Values: A Metadynamics Study
The journal of physical chemistry letters 11(15), 6373 - 6381 () [10.1021/acs.jpclett.0c00999] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Exhaustive Search of Ligand Binding Pathways via Volume-Based Metadynamics
The journal of physical chemistry letters 10(12), 3495 - 3499 () [10.1021/acs.jpclett.9b01183] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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 Record created 2018-11-19, last modified 2018-11-20
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