Fighting Cancer with Transition Metal Complexes: From Naked DNA to Protein and Chromatin Targeting Strategies

Catalytic Metal Ions and Enzymatic Processing of DNA and RNA

(2015) Giulia Palermo et al.   ACCOUNTS OF CHEMICAL RESEARCH

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

(2015) Elizabeth Brunk et al.   CHEMICAL REVIEWS

Computational insights into function and inhibition of fatty acid amide hydrolase

(2015) Giulia Palermo et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation

(2015) Yinglong Miao et al.   Journal of Chemical Theory and Computation

Stereochemical control of nucleosome targeting by platinum-intercalator antitumor agents

(2015) E. Y. D. Chua et al.   NUCLEIC ACIDS RESEARCH

Nucleosome Structure and Function

(2014) Robert K. McGinty et al.   CHEMICAL REVIEWS

Atomistic-Level Portrayal of Drug-DNA Interplay: A History of Courtships and Meetings Revealed by Molecular Simulations

(2014) Attilio V. Vargiu et al.   ChemMedChem

Anandamide Hydrolysis in FAAH Reveals a Dual Strategy for Efficient Enzyme-Assisted Amide Bond Cleavage via Nitrogen Inversion

(2014) Giulia Palermo et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Origin of the Spectral Shifts among the Early Intermediates of the Rhodopsin Photocycle

(2014) Pablo Campomanes et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Crystal structure of the PRC1 ubiquitylation module bound to the nucleosome

(2014) Robert K. McGinty et al.   NATURE

Ligand substitutions between ruthenium–cymene compounds can control protein versus DNA targeting and anticancer activity

(2014) Zenita Adhireksan et al.   Nature Communications

Molecular Recognition and Ligand Association

(2013) Riccardo Baron et al.   Annual Review of Physical Chemistry

Wagging the Tail: Essential Role of Substrate Flexibility in FAAH Catalysis

(2013) Giulia Palermo et al.   Journal of Chemical Theory and Computation

Generalized QM/MM Force Matching Approach Applied to the 11-cis Protonated Schiff Base Chromophore of Rhodopsin

(2013) Manuel Doemer et al.   Journal of Chemical Theory and Computation

A Candidate Ion-Retaining State in the Inward-Facing Conformation of Sodium/Galactose Symporter: Clues from Atomistic Simulations

(2013) Ina Bisha et al.   Journal of Chemical Theory and Computation

Molecular Simulations Highlight the Role of Metals in Catalysis and Inhibition of Type II Topoisomerase

(2013) Giulia Palermo et al.   Journal of Chemical Theory and Computation

Opening the lid on piano-stool complexes: An account of ruthenium(II)–arene complexes with medicinal applications

(2013) Alexey A. Nazarov et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Activation and dynamic network of the M2 muscarinic receptor

(2013) Y. Miao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Combination of metallomics and proteomics to study the effects of the metallodrug RAPTA-T on human cancer cells

(2012) Dirk A. Wolters et al.   Metallomics

Challenges and Opportunities in the Development of Organometallic Anticancer Drugs

(2012) Christian G. Hartinger et al.   ORGANOMETALLICS

Nucleotide-dependent mechanism of Get3 as elucidated from free energy calculations

(2012) J. Wereszczynski et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Frontiers in Molecular Dynamics Simulations of DNA

(2011) Alberto Pérez et al.   ACCOUNTS OF CHEMICAL RESEARCH

A Ruthenium Antimetastasis Agent Forms Specific Histone Protein Adducts in the Nucleosome Core

(2011) Bin Wu et al.   CHEMISTRY-A EUROPEAN JOURNAL

Studies of Glutathione Transferase P1-1 Bound to a Platinum(IV)-Based Anticancer Compound Reveal the Molecular Basis of Its Activation

(2011) Lorien J. Parker et al.   CHEMISTRY-A EUROPEAN JOURNAL

Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems

(2011) Elizabeth Brunk et al.   CHIMIA

Metal-based antitumour drugs in the post-genomic era: what comes next?

(2011) Gianni Sava et al.   DALTON TRANSACTIONS

Covalent Inhibitors of Fatty Acid Amide Hydrolase: A Rationale for the Activity of Piperidine and Piperazine Aryl Ureas

(2011) Giulia Palermo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Organometallic Ruthenium(II) Arene Compounds with Antiangiogenic Activity

(2011) Patrycja Nowak-Sliwinska et al.   JOURNAL OF MEDICINAL CHEMISTRY

Catalytic Itinerary in 1,3-1,4-β-Glucanase Unraveled by QM/MM Metadynamics. Charge Is Not Yet Fully Developed at the Oxocarbenium Ion-like Transition State

(2011) Xevi Biarnés et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Specific DNA structural attributes modulate platinum anticancer drug site selection and cross-link generation

(2011) Bin Wu et al.   NUCLEIC ACIDS RESEARCH

Structural Basis of Silencing: Sir3 BAH Domain in Complex with a Nucleosome at 3.0 A Resolution

(2011) K.-J. Armache et al.   SCIENCE

The X-ray Structure of the Adduct between NAMI-A and Carbonic Anhydrase Provides Insights into the Reactivity of this Metallodrug with Proteins

(2010) Angela Casini et al.   ChemMedChem

Intracellular protein binding patterns of the anticancer ruthenium drugs KP1019 and KP1339

(2010) Petra Heffeter et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Organometallic ruthenium-based antitumor compounds with novel modes of action

(2010) Wee Han Ang et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Structure of RCC1 chromatin factor bound to the nucleosome core particle

(2010) Ravindra D. Makde et al.   NATURE

Efficient Drug Lead Discovery and Optimization

(2009) William L. Jorgensen   ACCOUNTS OF CHEMICAL RESEARCH

QM/MM Methods for Biomolecular Systems

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

Areneruthenium complexes as anticancer agents

(2009) Georg Süss-Fink   DALTON TRANSACTIONS

Binding of Organometallic Ruthenium(II) Anticancer Compounds to Nucleobases: A Computational Study†

(2009) Christian Gossens et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Chromatin - a New, Old Drug Target?

(2008) Gabriela E. Davey et al.   Chemical Biology & Drug Design

Bioorganometallic chemistry—from teaching paradigms to medicinal applications

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

Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria

(2008) William L. Jorgensen et al.   Journal of Chemical Theory and Computation

The Hydrolysis Mechanism of the Anticancer Ruthenium Drugs NAMI-A and ICR Investigated by DFT−PCM Calculations

(2008) Attilio V. Vargiu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Phosphodiester Cleavage in Ribonuclease H Occurs via an Associative Two-Metal-Aided Catalytic Mechanism

(2008) Marco De Vivo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

DNA Structural Distortions Induced by Ruthenium−Arene Anticancer Compounds

(2008) Christian Gossens et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY