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Physical Chemistry Chemical Physics : PCCP
|
March 21, 2014
Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase
Mickaël G Delcey, Kristine Pierloot, Quan M Phung, et al.
The Journal of Physical Chemistry. B
|
May 18, 2010
Multireference ab initio calculations of g tensors for trinuclear copper clusters in multicopper oxidases
Steven Vancoillie, Jakub Chalupský, Ulf Ryde, et al.
The Journal of Physical Chemistry. A
|
November 15, 2023
Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters
Huanchen Zhai, Seunghoon Lee, Zhi-Hao Cui, et al.
Journal of Computer-Aided Molecular Design
|
August 28, 2016
Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
Majda Misini Ignjatović, Octav Caldararu, Geng Dong, et al.
Inorganic Chemistry
|
February 4, 2020
Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I
Sonia Jafari, Ulf Ryde, Adam Emad Ahmed Fouda, et al.
Angewandte Chemie (International Ed. in English)
|
October 31, 2008
A synthetic analogue of Rieske-type [2Fe-2S] clusters
Joachim Ballmann, Antonia Albers, Serhiy Demeshko, et al.
Inorganic Chemistry
|
June 14, 2026
QM/MM Modeling of the Electronic Structure and Properties of the Fe-S Clusters in <i>Desulfovibrio desulfuricans</i> [FeFe]-Hydrogenase
Anna Rovaletti, Meritxell Wu-Lu, Federica Arrigoni, et al.
Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry
|
June 25, 2014
A quantum-mechanical study of the reaction mechanism of sulfite oxidase
Marie-Céline van Severen, Milica Andrejić, Jilai Li, et al.
Organic & Biomolecular Chemistry
|
January 12, 2019
Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects
Rohit Kumar, Kristoffer Peterson, Majda Misini Ignjatović, et al.
International Journal of Biological Macromolecules
|
May 13, 2022
Computationally enhanced X-ray diffraction analysis of a gold(III) complex interacting with the human telomeric DNA G-quadruplex. Unravelling non-unique ligand positioning
Damiano Cirri, Carla Bazzicalupi, Ulf Ryde, et al.
Page
of 24
Search research articles
Search
Showing results (211-220 of 240) with videos related to
Sort By:
Page
of 24
Physical Chemistry Chemical Physics : PCCP
|
March 21, 2014
Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase
Mickaël G Delcey, Kristine Pierloot, Quan M Phung, et al.
The Journal of Physical Chemistry. B
|
May 18, 2010
Multireference ab initio calculations of g tensors for trinuclear copper clusters in multicopper oxidases
Steven Vancoillie, Jakub Chalupský, Ulf Ryde, et al.
The Journal of Physical Chemistry. A
|
November 15, 2023
Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters
Huanchen Zhai, Seunghoon Lee, Zhi-Hao Cui, et al.
Journal of Computer-Aided Molecular Design
|
August 28, 2016
Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
Majda Misini Ignjatović, Octav Caldararu, Geng Dong, et al.
Inorganic Chemistry
|
February 4, 2020
Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I
Sonia Jafari, Ulf Ryde, Adam Emad Ahmed Fouda, et al.
Angewandte Chemie (International Ed. in English)
|
October 31, 2008
A synthetic analogue of Rieske-type [2Fe-2S] clusters
Joachim Ballmann, Antonia Albers, Serhiy Demeshko, et al.
Inorganic Chemistry
|
June 14, 2026
QM/MM Modeling of the Electronic Structure and Properties of the Fe-S Clusters in <i>Desulfovibrio desulfuricans</i> [FeFe]-Hydrogenase
Anna Rovaletti, Meritxell Wu-Lu, Federica Arrigoni, et al.
Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry
|
June 25, 2014
A quantum-mechanical study of the reaction mechanism of sulfite oxidase
Marie-Céline van Severen, Milica Andrejić, Jilai Li, et al.
Organic & Biomolecular Chemistry
|
January 12, 2019
Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects
Rohit Kumar, Kristoffer Peterson, Majda Misini Ignjatović, et al.
International Journal of Biological Macromolecules
|
May 13, 2022
Computationally enhanced X-ray diffraction analysis of a gold(III) complex interacting with the human telomeric DNA G-quadruplex. Unravelling non-unique ligand positioning
Damiano Cirri, Carla Bazzicalupi, Ulf Ryde, et al.
Page
of 24