A QM/MM study of the binding of RAPTA ligands to cathepsin B

On the Convergence of QM/MM Energies

(2011) LiHong Hu et al.   Journal of Chemical Theory and Computation

QM/MM Approaches in Medicinal Chemistry Research

(2010) Lochana Menikarachchi et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Rationalization of the inhibition activity of structurally related organometallic compounds against the drug target cathepsin B by DFT

(2010) Angela Casini et al.   DALTON TRANSACTIONS

SUPPLEMENTING THE PBSA APPROACH WITH QUANTUM MECHANICS TO STUDY THE BINDING BETWEEN CDK2 AND N2-SUBSTITUTED O6-CYCLOHEXYLMETHOXYGUANINE INHIBITORS

(2010) JUYING SHI et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Estimates of ligand-binding affinities supported by quantum mechanical methods

(2010) Pär Söderhjelm et al.   Interdisciplinary Sciences-Computational Life Sciences

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Coordination chemistry of 1,3,5-triaza-7-phosphaadamantane (PTA) and derivatives. Part II. The quest for tailored ligands, complexes and related applications

(2009) Jorge Bravo et al.   COORDINATION CHEMISTRY REVIEWS

A categorization of metal anticancer compounds based on their mode of action

(2009) Teresa Gianferrara et al.   DALTON TRANSACTIONS

Exploring metallodrug–protein interactions by mass spectrometry: comparisons between platinum coordination complexes and an organometallic ruthenium compound

(2009) Angela Casini et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Exploring the Binding of Inhibitors Derived from Tetrabromobenzimidazole to the CK2 Protein Using a QM/MM-PB/SA Approach

(2009) Marius Retegan et al.   Journal of Chemical Information and Modeling

Reactivity of an antimetastatic organometallic ruthenium compound with metallothionein-2: relevance to the mechanism of action

(2009) Angela Casini et al.   Metallomics

Bioorganometallic chemistry—from teaching paradigms to medicinal applications

(2008) Christian G. Hartinger et al.   CHEMICAL SOCIETY REVIEWS

Elucidation of the Interactions of an Anticancer Ruthenium Complex in Clinical Trials with Biomolecules Utilizing Capillary Electrophoresis Hyphenated to Inductively Coupled Plasma-Mass Spectrometry. Short Communication

(2008) Michael Groessl et al.   CHEMISTRY & BIODIVERSITY

Hydrolysis study of the bifunctional antitumour compound RAPTA-C, [Ru(η6-p-cymene)Cl2(pta)]

(2008) Claudine Scolaro et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

Emerging Protein Targets for Anticancer Metallodrugs: Inhibition of Thioredoxin Reductase and Cathepsin B by Antitumor Ruthenium(II)−Arene Compounds

(2008) Angela Casini et al.   JOURNAL OF MEDICINAL CHEMISTRY

QM/MM−PBSA Method To Estimate Free Energies for Reactions in Proteins

(2008) Markus Kaukonen et al.   JOURNAL OF PHYSICAL CHEMISTRY B