Cisplatin cytotoxicity: a theoretical study of induced mutations

Stability and proton transfer in DNA base pairs of AMD473–DNA adduct

(2011) Pubalee Sarmah et al.   CHEMICAL PHYSICS LETTERS

Influence of Mg2+ on the Guanine-Cytosine Tautomeric Equilibrium: Simulations of the Induced Intermolecular Proton Transfer

(2011) José P. Cerón-Carrasco et al.   CHEMPHYSCHEM

Which One among the Pt-Containing Anticancer Drugs More Easily Forms Monoadducts with G and A DNA Bases? A Comparative Study among Oxaliplatin, Nedaplatin, and Carboplatin

(2011) Marta E. Alberto et al.   INORGANIC CHEMISTRY

Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals

(2011) Yan Zhao et al.   Journal of Chemical Theory and Computation

Theoretical Determination of One-Electron Redox Potentials for DNA Bases, Base Pairs, and Stacks

(2011) Y. Paukku et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Excited-State Intermolecular Proton Transfer Reactions of 7-Azaindole(MeOH)n(n= 1–3) Clusters in the Gas phase: On-the-Fly Dynamics Simulation

(2011) Rathawat Daengngern et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density Functional Theory Studies of the Extent of Hole Delocalization in One-Electron Oxidized Adenine and Guanine Base Stacks

(2011) Anil Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Combined effect of stacking and solvation on the spontaneous mutation in DNA

(2011) José P. Cerón-Carrasco et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Methionineligand selectively promotes monofunctional adducts between trans-EE platinum anticancer drug and guanine DNA base

(2010) Marta E. Alberto et al.   CHEMICAL COMMUNICATIONS

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

A theoretical study of Ru(II) polypyridyl DNA intercalatorsStructure and electronic absorption spectroscopy of [Ru(phen)2(dppz)]2+ and [Ru(tap)2(dppz)]2+ complexes intercalated in guanine–cytosine base pairs

(2010) David Ambrosek et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

Noncovalent Interactions of a Benzo[a]pyrene Diol Epoxide with DNA Base Pairs: Insight into the Formation of Adducts of (+)-BaP DE-2 with DNA

(2010) Jacqueline C. Hargis et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Investigation of Hydrogen Atom Transfer in the Cytosine-Guanine Base Pair and Its Coupling with Electronic Rearrangement. Concerted vs Stepwise Mechanism

(2010) Giovanni Villani   JOURNAL OF PHYSICAL CHEMISTRY B

Comprehensive evaluation of medium and long range correlated density functionals in TD-DFT investigation of DNA bases and base pairs: gas phase and water solution study

(2010) Manoj K. Shukla et al.   MOLECULAR PHYSICS

Hydrolysis of cisplatin—a first-principles metadynamics study

(2010) Justin Kai-Chi Lau et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effect of nucleobase sequence on the proton-transfer reaction and stability of the guanine–cytosine base pair radical anion

(2010) Hsing-Yin Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comparative study of the hydrolysis of a third- and a first-generation platinum anticancer complexes

(2010) Andrea Melchior et al.   THEORETICAL CHEMISTRY ACCOUNTS

QM/MM Methods for Biomolecular Systems

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

Important effects of neighbouring nucleotides on electron induced DNA single-strand breaks

(2009) Pierre-François Loos et al.   CHEMICAL PHYSICS LETTERS

Double proton transfer mechanism in the adenine–uracil base pair and spontaneous mutation in RNA duplex

(2009) José P. Cerón-Carrasco et al.   CHEMICAL PHYSICS LETTERS

QM/MM investigation into binding of square-planar platinum complexes to DNA fragments

(2009) Konstantinos Gkionis et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Intermolecular Proton Transfer in Microhydrated Guanine−Cytosine Base Pairs: a New Mechanism for Spontaneous Mutation in DNA

(2009) J. P. Cerón-Carrasco et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of Hydration on the Proton Transfer Mechanism in the Adenine−Thymine Base Pair

(2009) J. P. Cerón-Carrasco et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Influence of Hydration on Proton Transfer in the Guanine−Cytosine Radical Cation (G•+−C) Base Pair: A Density Functional Theory Study

(2009) Anil Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Second-Generation Anticancer Drug Nedaplatin: A Theoretical Investigation on the Hydrolysis Mechanism

(2009) Marta E. Alberto et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Cisplatin Interaction with Cysteine and Methionine in Aqueous Solution: Computational DFT/PCM Study

(2009) Tomáš Zimmermann et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Proton Transfer in Guanine−Cytosine Radical Anion Embedded in B-Form DNA

(2009) Hsing-Yin Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ultrafast internal conversion pathway and mechanism in 2-(2′-hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems

(2009) Mario Barbatti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen bonding in the urea dimers and adenine–thymine DNA base pair: anharmonic effects in the intermolecular H-bond and intramolecular H-stretching vibrations

(2009) Attila Bende   THEORETICAL CHEMISTRY ACCOUNTS

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers

(2008) Jiande Gu et al.   CHEMICAL PHYSICS LETTERS

QM/MM methods in inorganic chemistry

(2008) Carles Bo et al.   DALTON TRANSACTIONS

Solvent effect on the reactivity ofCIS-platinum (II) complexes: A density functional approach

(2008) Pubalee Sarmah et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules

(2008) Edward G. Hohenstein et al.   Journal of Chemical Theory and Computation

Cu2+/+Cation Coordination to Adenine−Thymine Base Pair. Effects on Intermolecular Proton-Transfer Processes

(2008) Marc Noguera et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Microhydration of the Guanine−Cytosine (GC) Base Pair in the Neutral and Anionic Radical States:  A Density Functional Study

(2008) Anil Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Neutral and Acidic Hydrolysis Reactions of the Third Generation Anticancer Drug Oxaliplatin

(2008) Maria Fatima A. Lucas et al.   JOURNAL OF PHYSICAL CHEMISTRY B