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Octav Caldararu

Showing results (11-20 of 24) with videos related to

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Iucrj|September 30, 2024
Quantum refinement in real and reciprocal space using the Phenix and ORCA softwareKristoffer J M Lundgren, Octav Caldararu, Esko Oksanen, et al.
Inorganic Chemistry|July 9, 2019
Geometry and Electronic Structure of the P-Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum RefinementLili Cao, Melanie C Börner, Justin Bergmann, et al.
Acta Crystallographica. Section D, Structural Biology|August 3, 2021
Exploring ligand dynamics in protein crystal structures with ensemble refinementOctav Caldararu, Vilhelm Ekberg, Derek T Logan, et al.
Physical Chemistry Chemical Physics : PCCP|August 8, 2019
Are crystallographic B-factors suitable for calculating protein conformational entropy?Octav Caldararu, Rohit Kumar, Esko Oksanen, et al.
Acta Crystallographica. Section D, Structural Biology|January 8, 2020
Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data. CorrigendumOctav Caldararu, Francesco Manzoni, Esko Oksanen, et al.
Acta Crystallographica. Section D, Structural Biology|April 17, 2019
Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic dataOctav Caldararu, Francesco Manzoni, Esko Oksanen, et al.
Journal of Computer-Aided Molecular Design|September 8, 2016
Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T)Octav Caldararu, Martin A Olsson, Christoph Riplinger, et al.
Journal of Computer-Aided Molecular Design|September 12, 2018
Binding free energies in the SAMPL6 octa-acid host-guest challenge calculated with MM and QM methodsOctav Caldararu, Martin A Olsson, Majda Misini Ignjatović, 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 simulationsMajda Misini Ignjatović, Octav Caldararu, Geng Dong, et al.
Iucrj|July 14, 2021
Neutron structures of <i>Leishmania mexicana</i> triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling stepsVinardas Kelpšas, Octav Caldararu, Matthew P Blakeley, et al.
Pageof 3

Showing results (11-20 of 24) with videos related to

Sort By:
Pageof 3
Iucrj|September 30, 2024
Quantum refinement in real and reciprocal space using the Phenix and ORCA softwareKristoffer J M Lundgren, Octav Caldararu, Esko Oksanen, et al.
Inorganic Chemistry|July 9, 2019
Geometry and Electronic Structure of the P-Cluster in Nitrogenase Studied by Combined Quantum Mechanical and Molecular Mechanical Calculations and Quantum RefinementLili Cao, Melanie C Börner, Justin Bergmann, et al.
Acta Crystallographica. Section D, Structural Biology|August 3, 2021
Exploring ligand dynamics in protein crystal structures with ensemble refinementOctav Caldararu, Vilhelm Ekberg, Derek T Logan, et al.
Physical Chemistry Chemical Physics : PCCP|August 8, 2019
Are crystallographic B-factors suitable for calculating protein conformational entropy?Octav Caldararu, Rohit Kumar, Esko Oksanen, et al.
Acta Crystallographica. Section D, Structural Biology|January 8, 2020
Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data. CorrigendumOctav Caldararu, Francesco Manzoni, Esko Oksanen, et al.
Acta Crystallographica. Section D, Structural Biology|April 17, 2019
Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic dataOctav Caldararu, Francesco Manzoni, Esko Oksanen, et al.
Journal of Computer-Aided Molecular Design|September 8, 2016
Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T)Octav Caldararu, Martin A Olsson, Christoph Riplinger, et al.
Journal of Computer-Aided Molecular Design|September 12, 2018
Binding free energies in the SAMPL6 octa-acid host-guest challenge calculated with MM and QM methodsOctav Caldararu, Martin A Olsson, Majda Misini Ignjatović, 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 simulationsMajda Misini Ignjatović, Octav Caldararu, Geng Dong, et al.
Iucrj|July 14, 2021
Neutron structures of <i>Leishmania mexicana</i> triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling stepsVinardas Kelpšas, Octav Caldararu, Matthew P Blakeley, et al.
Pageof 3