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PARP1 ADP-ribosylates lysine residues of the core histone tails
The chromatin-associated enzyme PARP1 has previously been suggested to ADP-ribosylate histones, but the specific ADP-ribose acceptor sites have remained enigmatic. Here, we show that PARP1 covalentlyExpand
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Kinase selectivity potential for inhibitors targeting the ATP binding site: a network analysis
TLDR
The network analysis reveals the likelihood to find selective inhibitors targeting the ATP binding site. Expand
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Efficient evaluation of binding free energy using continuum electrostatics solvation.
The linear interaction energy (LIE) method is combined with energy minimization and finite-difference Poisson calculation of electrostatic solvation for the estimation of the absolute free energy ofExpand
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Flaviviral protease inhibitors identified by fragment-based library docking into a structure generated by molecular dynamics.
Fragment-based docking was used to select a conformation for virtual screening from a molecular dynamics trajectory of the West Nile virus nonstructural 3 protease. This conformation was chosen fromExpand
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Discovery of kinase inhibitors by high-throughput docking and scoring based on a transferable linear interaction energy model.
The linear interaction energy method with continuum electrostatics (LIECE) is evaluated in depth on five kinases. The two multiplicative coefficients for the van der Waals energy and electrostaticExpand
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NMR study of complexes between low molecular mass inhibitors and the West Nile virus NS2B–NS3 protease
The two‐component NS2B–NS3 protease of West Nile virus is essential for its replication and presents an attractive target for drug development. Here, we describe protocols for the high‐yieldExpand
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Discovery of a Non-Peptidic Inhibitor of West Nile Virus NS3 Protease by High-Throughput Docking
Background The non-structural 3 protease (NS3pro) is an essential flaviviral enzyme and therefore one of the most promising targets for drug development against West Nile virus (WNV) and dengueExpand
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Structured Water Molecules in the Binding Site of Bromodomains Can Be Displaced by Cosolvent
Bromodomains are α‐helical bundles of approximately 110 residues that recognize acetylated lysine side chains mainly on histone tails. Bromodomains are known to play an important role in cancer andExpand
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Hydrogen Bonding Penalty upon Ligand Binding
Ligand binding involves breakage of hydrogen bonds with water molecules and formation of new hydrogen bonds between protein and ligand. In this work, the change of hydrogen bonding energy in theExpand
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Evolutionary conserved Tyr169 stabilizes the β2-α2 loop of the prion protein.
Experimental evidence indicates that the primary structure of the β2-α2 loop region (residues 165-175) in mammalian prion proteins (PrP) influences the conversion from the cellular species (PrP(C))Expand
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