Publications

18 Publications matching the given criteria: (Clear all filters)

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(I,0) Mixed-Valence State of a Diiron Complex with Pertinence to the [FeFe]-Hydrogenase Active Site: An IR, EPR, and Computational Study

Molecular and Cellular Modeling

Abstract

Not specified

Authors: Pradyumna S. Singh, Hans Christian Rudbeck, Ping Huang, Salah Ezzaher, Lars Eriksson, Matthias Stein, Sascha Ott, Reiner Lomoth

Date Published: 7th Dec 2009

Publication Type: Journal

DOI: 10.1021/ic9016454

Citation: Inorg. Chem. 48(23):10883-10885

Created: 6th Dec 2019 at 16:18, Last updated: 5th Mar 2024 at 21:24

Redesigning dehalogenase access tunnels as a strategy for degrading an anthropogenic substrate

Molecular and Cellular Modeling

Abstract

Not specified

Authors: Martina Pavlova, Martin Klvana, Zbynek Prokop, Radka Chaloupkova, Pavel Banas, Michal Otyepka, Rebecca C Wade, Masataka Tsuda, Yuji Nagata, Jiri Damborsky

Date Published: 1st Oct 2009

Publication Type: Journal

DOI: 10.1038/nchembio.205

Citation: Nat Chem Biol 5(10):727-733

Created: 6th Dec 2019 at 16:23, Last updated: 5th Mar 2024 at 21:24

Pathways and Mechanisms for Product Release in the Engineered Haloalkane Dehalogenases Explored Using Classical and Random Acceleration Molecular Dynamics Simulations

Molecular and Cellular Modeling

Abstract

Not specified

Authors: Martin Klvana, Martina Pavlova, Tana Koudelakova, Radka Chaloupkova, Pavel Dvorak, Zbynek Prokop, Alena Stsiapanava, Michal Kuty, Ivana Kuta-Smatanova, Jan Dohnalek, Petr Kulhanek, Rebecca C. Wade, Jiri Damborsky

Date Published: 1st Oct 2009

Publication Type: Journal

DOI: 10.1016/j.jmb.2009.06.076

Citation: Journal of Molecular Biology 392(5):1339-1356

Created: 6th Dec 2019 at 16:24, Last updated: 5th Mar 2024 at 21:24

MetaPocket: A Meta Approach to Improve Protein Ligand Binding Site Prediction

Molecular and Cellular Modeling

Abstract

Not specified

Author: Bingding Huang

Date Published: 1st Aug 2009

Publication Type: Journal

DOI: 10.1089/omi.2009.0045

Citation: OMICS: A Journal of Integrative Biology 13(4):325-330

Created: 6th Dec 2019 at 16:13, Last updated: 5th Mar 2024 at 21:24

Computational Simulations of Protein– Protein and Protein– Nucleic Acid Association

Molecular and Cellular Modeling

Abstract

Not specified

Authors: Georgi V. Pachov, Razif R. Gabdoulline, Rebecca C. Wade

Date Published: 16th Jul 2009

Publication Type: InBook

DOI: 10.1201/9781420070071

Citation: CRC Press

Created: 6th Dec 2019 at 16:32, Last updated: 5th Mar 2024 at 21:24

On the Contributions of Diffusion and Thermal Activation to Electron Transfer between Phormidium laminosum Plastocyanin and Cytochrome f: Brownian Dynamics Simulations with Explicit Modeling of Nonpolar Desolvation Interactions and Electron Transfer Events

Molecular and Cellular Modeling

Abstract

Not specified

Authors: Razif R. Gabdoulline, Rebecca C. Wade

Date Published: 8th Jul 2009

Publication Type: Journal

DOI: 10.1021/ja809567k

Citation: J. Am. Chem. Soc. 131(26):9230-9238

Created: 6th Dec 2019 at 16:24, Last updated: 6th Dec 2019 at 16:25

Design, Synthesis, and Biological Evaluation of Levoglucosenone-Derived Ras Activation Inhibitors

Molecular and Cellular Modeling

Abstract

Not specified

Authors: Christian Müller, Maria Antonia Gomez-Zurita Frau, Dario Ballinari, Sonia Colombo, Alessandro Bitto, Enzo Martegani, Cristina Airoldi, Anske Stephanie van Neuren, Matthias Stein, Jörg Weiser, Carlo Battistini, Francesco Peri

Date Published: 17th Apr 2009

Publication Type: Journal

DOI: 10.1002/cmdc.200800416

Citation: ChemMedChem 4(4):524-528

Created: 6th Dec 2019 at 16:18, Last updated: 5th Mar 2024 at 21:24

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