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ArticlesPeer ReviewedFull Text
A base measure of precision for protein stability predictors: structural sensitivity
Author / Creator:Caldararu, Octav ; Blundell, Tom L. ; Kepp, Kasper P.
Publisher:England: BioMed Central Ltd
Journal title:BMC bioinformatics, 2021-02, Vol.22 (1), p.88-14, Article 88
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ArticlesFull Text
Quantum refinement in real and reciprocal space using the Phenix and ORCA software
Author / Creator:Lundgren, Kristoffer J. M. ; Caldararu, Octav ; Oksanen, Esko ; Ryde, Ulf
Publisher:England: International Union of Crystallography
Journal title:IUCrJ, 2024-11, Vol.11 (6), p.921-937
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ArticlesPeer ReviewedFull Text
Random mutagenesis of the nucleotide-binding domain of NRC1 (NB-LRR Required for Hypersensitive Response-Associated Cell Death-1), a downstream signalling nucleotide-binding, leucine-rich repeat (NB-L...
Author / Creator:Sueldo, Daniela J. ; Shimels, Mahdere ; Spiridon, Laurentiu N. ; Caldararu, Octav ; Petrescu, Andrei‐Jose ; Joosten, Matthieu H. A. J. ; Tameling, Wladimir I. L.
Publisher:England: New Phytologist Trust
Journal title:The New phytologist, 2015-10, Vol.208 (1), p.210-223
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ArticlesFull Text
Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps
Author / Creator:Kelpšas, Vinardas ; Caldararu, Octav ; Blakeley, Matthew P. ; Coquelle, Nicolas ; Wierenga, Rikkert K. ; Ryde, Ulf ; von Wachenfeldt, Claes ; Oksanen, Esko
Publisher:Chester: International Union of Crystallography
Journal title:IUCrJ, 2021-07, Vol.8 (4), p.633-643
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ArticlesPeer ReviewedFull Text
Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)
Author / Creator:Caldararu, Octav ; Olsson, Martin A. ; Riplinger, Christoph ; Neese, Frank ; Ryde, Ulf
Publisher:Cham: Springer International Publishing
Journal title:Journal of computer-aided molecular design, 2017-01, Vol.31 (1), p.87-106
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ArticlesPeer ReviewedFull Text
Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
Author / Creator:Misini Ignjatović, Majda ; Caldararu, Octav ; Dong, Geng ; Muñoz-Gutierrez, Camila ; Adasme-Carreño, Francisco ; Ryde, Ulf
Publisher:Cham: Springer International Publishing
Journal title:Journal of computer-aided molecular design, 2016-09, Vol.30 (9), p.707-730
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ArticlesPeer ReviewedFull Text
Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
Author / Creator:Caldararu, Octav ; Olsson, Martin A. ; Misini Ignjatović, Majda ; Wang, Meiting ; Ryde, Ulf
Publisher:Cham: Springer International Publishing
Journal title:Journal of computer-aided molecular design, 2018-10, Vol.32 (10), p.1027-1046
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ArticlesPeer ReviewedFull Text
QM/MM study of the reaction mechanism of sulfite oxidase
Author / Creator:Caldararu, Octav ; Feldt, Milica ; Cioloboc, Daniela ; van Severen, Marie-Céline ; Starke, Kerstin ; Mata, Ricardo A. ; Nordlander, Ebbe ; Ryde, Ulf
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2018-03, Vol.8 (1), p.4684-15, Article 4684
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ArticlesPeer ReviewedFull Text
Random mutagenesis of the nucleotide‐binding domain of NRC 1 ( NB ‐ LRR Required for Hypersensitive Response‐Associated Cell Death‐1), a downstream signalling nucleotide‐binding, leucine‐rich repeat (...
Author / Creator:Sueldo, Daniela J. ; Shimels, Mahdere ; Spiridon, Laurentiu N. ; Caldararu, Octav ; Petrescu, Andrei‐Jose ; Joosten, Matthieu H. A. J. ; Tameling, Wladimir I. L.
Journal title:The New phytologist, 2015-10, Vol.208 (1), p.210-223
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ArticlesPeer ReviewedFull Text
DE NOVO PEPTIDE DESIGN FOR ENHANCED HEAVY METAL ACCUMULATION
Author / Creator:Martin, Eliza C ; Caldararu, Octav ; Ruta, L Lavinia ; Ghenea, Simona ; Surleac, D Marius ; Spiridon, Laurentiu ; Milac, Adina ; Farcasanu, C Ileana ; Petrescu, J Andrei
Publisher:Timisoara: West University of Timisoara, Faculty of Chemistry
Journal title:New Frontiers in Chemistry, 2017-04, Vol.26 (2), p.S4_P4-S4_P4
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A base measure of precision for protein stability predictors: structural sensitivity

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Quantum refinement in real and reciprocal space using the Phenix and ORCA software

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Random mutagenesis of the nucleotide-binding domain of NRC1 (NB-LRR Required for Hypersensitive Response-Associated Cell Death-1), a downstream signalling nucleotide-binding, leucine-rich repeat (NB-L...

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Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps

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Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)

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Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations

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Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods

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QM/MM study of the reaction mechanism of sulfite oxidase

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Random mutagenesis of the nucleotide‐binding domain of NRC 1 ( NB ‐ LRR Required for Hypersensitive Response‐Associated Cell Death‐1), a downstream signalling nucleotide‐binding, leucine‐rich repeat (...

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DE NOVO PEPTIDE DESIGN FOR ENHANCED HEAVY METAL ACCUMULATION

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