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RSC Advances
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May 2, 2022
Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures
Octav Caldararu, Majda Misini Ignjatović, Esko Oksanen, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 28, 2022
How general is the effect of the bulkiness of organic ligands on the basicity of metal-organic catalysts? H<sub>2</sub>-evolving Mo oxides/sulphides as case studies
Anna Rovaletti, Ulf Ryde, Giorgio Moro, et al.
The Journal of Physical Chemistry. B
|
June 8, 2010
An MM/3D-RISM approach for ligand binding affinities
Samuel Genheden, Tyler Luchko, Sergey Gusarov, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
October 1, 2011
Reduction potentials and acidity constants of Mn superoxide dismutase calculated by QM/MM free-energy methods
Jimmy Heimdal, Markus Kaukonen, Martin Srnec, et al.
Iucrj
|
March 10, 2020
fragHAR: towards <i>ab initio</i> quantum-crystallographic X-ray structure refinement for polypeptides and proteins
Justin Bergmann, Max Davidson, Esko Oksanen, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
February 16, 2022
Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from Theory
Anna Rovaletti, Giorgio Moro, Ugo Cosentino, et al.
Biochimica Et Biophysica Acta. Proteins and Proteomics
|
May 25, 2023
Comparison of force fields to study the zinc-finger containing protein NPL4, a target for disulfiram in cancer therapy
Simone Scrima, Matteo Tiberti, Ulf Ryde, et al.
Iucrj
|
September 30, 2024
Quantum refinement in real and reciprocal space using the Phenix and ORCA software
Kristoffer J M Lundgren, Octav Caldararu, Esko Oksanen, et al.
The Journal of Physical Chemistry. A
|
June 23, 2006
Structural and photoluminescence properties of excited state intramolecular proton transfer capable compounds-potential emissive and electron transport materials
Alexander V Gaenko, Ajitha Devarajan, Igor V Tselinskii, et al.
Journal of the American Chemical Society
|
January 25, 2007
Identification of the peroxy adduct in multicopper oxidases by a combination of computational chemistry and extended X-ray absorption fine-structure measurements
Ulf Ryde, Ya-Wen Hsiao, Lubomír Rulísek, et al.
Page
of 24
Search research articles
Search
Showing results (151-160 of 240) with videos related to
Sort By:
Page
of 24
RSC Advances
|
May 2, 2022
Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures
Octav Caldararu, Majda Misini Ignjatović, Esko Oksanen, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 28, 2022
How general is the effect of the bulkiness of organic ligands on the basicity of metal-organic catalysts? H<sub>2</sub>-evolving Mo oxides/sulphides as case studies
Anna Rovaletti, Ulf Ryde, Giorgio Moro, et al.
The Journal of Physical Chemistry. B
|
June 8, 2010
An MM/3D-RISM approach for ligand binding affinities
Samuel Genheden, Tyler Luchko, Sergey Gusarov, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
October 1, 2011
Reduction potentials and acidity constants of Mn superoxide dismutase calculated by QM/MM free-energy methods
Jimmy Heimdal, Markus Kaukonen, Martin Srnec, et al.
Iucrj
|
March 10, 2020
fragHAR: towards <i>ab initio</i> quantum-crystallographic X-ray structure refinement for polypeptides and proteins
Justin Bergmann, Max Davidson, Esko Oksanen, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
February 16, 2022
Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from Theory
Anna Rovaletti, Giorgio Moro, Ugo Cosentino, et al.
Biochimica Et Biophysica Acta. Proteins and Proteomics
|
May 25, 2023
Comparison of force fields to study the zinc-finger containing protein NPL4, a target for disulfiram in cancer therapy
Simone Scrima, Matteo Tiberti, Ulf Ryde, et al.
Iucrj
|
September 30, 2024
Quantum refinement in real and reciprocal space using the Phenix and ORCA software
Kristoffer J M Lundgren, Octav Caldararu, Esko Oksanen, et al.
The Journal of Physical Chemistry. A
|
June 23, 2006
Structural and photoluminescence properties of excited state intramolecular proton transfer capable compounds-potential emissive and electron transport materials
Alexander V Gaenko, Ajitha Devarajan, Igor V Tselinskii, et al.
Journal of the American Chemical Society
|
January 25, 2007
Identification of the peroxy adduct in multicopper oxidases by a combination of computational chemistry and extended X-ray absorption fine-structure measurements
Ulf Ryde, Ya-Wen Hsiao, Lubomír Rulísek, et al.
Page
of 24