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MOLE 2.0: advanced approach for analysis of biomacromolecular channels
TLDR
We present an advanced software tool entitled MOLE 2.0, which has been designed to analyze molecular channels and pores in biomacromolecules with physicochemical properties. Expand
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MOLEonline 2.0: interactive web-based analysis of biomacromolecular channels
TLDR
MOLEonline 2.0 enables platform-independent, easy-to-use and interactive analyses of (bio)macromolecular channels, tunnels and pores. Expand
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Behavior of human cytochromes P450 on lipid membranes.
Human cytochromes P450 (CYPs) are membrane-anchored enzymes involved in biotransformation of many marketed drugs. We constructed atomic models of six human CYPs (CYP1A2, 2A6, 2C9, 2D6, 2E1, and 3A4)Expand
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LiteMol suite: interactive web-based visualization of large-scale macromolecular structure data
TLDR
We present the LiteMol suite, a tool for visualizing large macromolecular structure data sets that is freely available at https://www.litemol.org. Expand
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Membrane Position of Ibuprofen Agrees with Suggested Access Path Entrance to Cytochrome P450 2C9 Active Site
Cytochrome P450 2C9 (CYP2C9) is a membrane-anchored human microsomal protein involved in the drug metabolism in liver. CYP2C9 consists of an N-terminal transmembrane anchor and a catalyticExpand
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PDBsum additions
TLDR
PDBsum is a web server that provides overviews and pictorial analyses of the experimentally determined models of macromolecular structures in the Protein Data Bank (PDB) and shows schematically the interactions between them. Expand
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Tools and data services registry: a community effort to document bioinformatics resources
TLDR
We present a community-driven curation effort, supported by ELIXIR—the European infrastructure for biological information—that aspires to a comprehensive and consistent registry of information about bioinformatics resources. Expand
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Molecular modeling of human MT2 melatonin receptor: the role of Val204, Leu272 and Tyr298 in ligand binding
A model of the helical part of the human MT2 melatonin (hMT2) receptor, a member of the G protein‐coupled receptors superfamily has been generated, based on the structure of bovine rhodopsin.Expand
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Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples
Our previous benchmark CCSD(T)/ complete basis set limit calculations were collected into a database named begdb - Benchmark Energy and Geometry DataBase. Web-based interface to this database wasExpand
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Is there a relationship between the substrate preferences and structural flexibility of cytochromes P450?
In the last decades, the structural flexibility of cytochromes P450 has been extensively studied by spectroscopic and in silico methods. Here, both approaches are reviewed and compared. Comparison ofExpand
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