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Computational chemistry

8-Oxoguanine Affects DNA Backbone Conformation in the EcoRI Recognition Site and Inhibits Its Cleavage by the Enzyme

Joanna J. Hoppins, David R. Gruber, [ ... ], Serge L. Smirnov

Jump into a New Fold—A Homology Based Model for the ABCG2/BCRP Multidrug Transporter

Laura László, Balázs Sarkadi, Tamás Hegedűs

The Effect of Tethers on Artificial Cell Membranes: A Coarse-Grained Molecular Dynamics Study

William Hoiles, Rini Gupta, [ ... ], Vikram Krishnamurthy

Identification of Specific Effect of Chloride on the Spectral Properties and Structural Stability of Multiple Extracellular Glutamic Acid Mutants of Bacteriorhodopsin

Tzvetana Lazarova, Krzysztof Mlynarczyk, [ ... ], Esteve Padrós

Electron Transport in a Dioxygenase-Ferredoxin Complex: Long Range Charge Coupling between the Rieske and Non-Heme Iron Center

Wayne K. Dawson, Ryota Jono, Tohru Terada, Kentaro Shimizu

Acteoside Binds to Caspase-3 and Exerts Neuroprotection in the Rotenone Rat Model of Parkinson's Disease

Jiawen Yuan, Jinpeng Ren, [ ... ], Yuwu Zhao

Physicochemical and Nonlinear Optical Properties of Novel Environmentally Benign Heterocyclic Azomethine Dyes: Experimental and Theoretical Studies

S. M. Afzal, M. A. N. Razvi, [ ... ], Abdullah M. Asiri

Direct and Auger Electron-Induced, Single- and Double-Strand Breaks on Plasmid DNA Caused by ^99mTc-Labeled Pyrene Derivatives and the Effect of Bonding Distance

Falco Reissig, Constantin Mamat, [ ... ], Gerd Wunderlich

Computational Analysis of the Ligand Binding Site of the Extracellular ATP Receptor, DORN1

Cuong The Nguyen, Kiwamu Tanaka, [ ... ], Gary Stacey

α-Mangostin Extraction from the Native Mangosteen (Garcinia mangostana L.) and the Binding Mechanisms of α-Mangostin to HSA or TRF

Ming Guo, Xiaomeng Wang, [ ... ], Peter E. Brodelius

Distinct 3D Architecture and Dynamics of the Human HtrA2(Omi) Protease and Its Mutated Variants

Artur Gieldon, Dorota Zurawa-Janicka, [ ... ], Jerzy Ciarkowski

Computational Investigation of the Interplay of Substrate Positioning and Reactivity in Catechol O-Methyltransferase

Niladri Patra, Efthymios I. Ioannidis, Heather J. Kulik

Elucidating the Activation Mechanism of the Insulin-Family Proteins with Molecular Dynamics Simulations

Anastasios Papaioannou, Serdar Kuyucak, Zdenka Kuncic

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