Artykuły udostępnione publicznie: - Octav CaldararuWięcej informacji
Dostępne w jakimś miejscu: 22
Quantum refinement does not support dinuclear copper sites in crystal structures of particulate methane monooxygenase
L Cao, O Caldararu, AC Rosenzweig, U Ryde
Angewandte Chemie 130 (1), 168-172, 2018
Upoważnienia: US National Institutes of Health, Swedish Research Council
Interplay between conformational entropy and solvation entropy in protein–ligand binding
ML Verteramo, O Stenstrom, MM Ignjatovic, O Caldararu, MA Olsson, ...
Journal of the American Chemical Society 141 (5), 2012-2026, 2019
Upoważnienia: Knut and Alice Wallenberg Foundation, Swedish Research Council
Protonation states of homocitrate and nearby residues in nitrogenase studied by computational methods and quantum refinement
L Cao, O Caldararu, U Ryde
The Journal of Physical Chemistry B 121 (35), 8242-8262, 2017
Upoważnienia: Swedish Research Council
Protonation and reduction of the FeMo cluster in nitrogenase studied by quantum mechanics/molecular mechanics (QM/MM) calculations
L Cao, O Caldararu, U Ryde
Journal of chemical theory and computation 14 (12), 6653-6678, 2018
Upoważnienia: Swedish Research Council
Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase
O Caldararu, E Oksanen, U Ryde, ED Hedegård
Chemical Science 10 (2), 576-586, 2019
Upoważnienia: Swedish Research Council, Carlsberg Foundation DK
Cell death triggering and effector recognition by Sw‐5 SD‐CNL proteins from resistant and susceptible tomato isolines to Tomato spotted wilt virus
AS De Oliveira, I Koolhaas, LS Boiteux, OF Caldararu, AJ Petrescu, ...
Molecular Plant Pathology 17 (9), 1442-1454, 2016
Upoważnienia: Netherlands Organisation for Scientific Research
Systematic investigation of the data set dependency of protein stability predictors
O Caldararu, R Mehra, TL Blundell, KP Kepp
Journal of Chemical Information and Modeling 60 (10), 4772-4784, 2020
Upoważnienia: Danish Council for Independent Research
An LRR/malectin receptor-like kinase mediates resistance to non-adapted and adapted powdery mildew fungi in barley and wheat
J Rajaraman, D Douchkov, G Hensel, FL Stefanato, A Gordon, N Ereful, ...
Frontiers in plant science 7, 1836, 2016
Upoważnienia: German Research Foundation, UK Biotechnology and Biological Sciences …
Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations
M Misini Ignjatović, O Caldararu, G Dong, C Munoz-Gutierrez, ...
Journal of Computer-Aided Molecular Design 30, 707-730, 2016
Upoważnienia: Swedish Research Council
A base measure of precision for protein stability predictors: structural sensitivity
O Caldararu, TL Blundell, KP Kepp
BMC bioinformatics 22, 1-14, 2021
Upoważnienia: Danish Council for Independent Research
Three simple properties explain protein stability change upon mutation
O Caldararu, TL Blundell, KP Kepp
Journal of Chemical Information and Modeling 61 (4), 1981-1988, 2021
Upoważnienia: Danish Council for Independent Research
Entropy–Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C
J Wallerstein, V Ekberg, MM Ignjatović, R Kumar, O Caldararu, K Peterson, ...
JACS Au 1 (4), 484-500, 2021
Upoważnienia: Knut and Alice Wallenberg Foundation, Swedish Research Council
Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD (T)
O Caldararu, MA Olsson, C Riplinger, F Neese, U Ryde
Journal of computer-aided molecular design 31, 87-106, 2017
Upoważnienia: Knut and Alice Wallenberg Foundation, Swedish Research Council
Does the crystal structure of vanadium nitrogenase contain a reaction intermediate? Evidence from quantum refinement
L Cao, O Caldararu, U Ryde
JBIC Journal of Biological Inorganic Chemistry 25, 847-861, 2020
Upoważnienia: Swedish Research Council
QM/MM study of the reaction mechanism of sulfite oxidase
O Caldararu, M Feldt, D Cioloboc, MC van Severen, K Starke, RA Mata, ...
Scientific Reports 8 (1), 4684, 2018
Upoważnienia: Knut and Alice Wallenberg Foundation, Swedish Research Council
Geometry and electronic structure of the P-cluster in nitrogenase studied by combined quantum mechanical and molecular mechanical calculations and quantum refinement
L Cao, MC Borner, J Bergmann, O Caldararu, U Ryde
Inorganic Chemistry 58 (15), 9672-9690, 2019
Upoważnienia: Swedish Research Council
Are crystallographic B-factors suitable for calculating protein conformational entropy?
O Caldararu, R Kumar, E Oksanen, DT Logan, U Ryde
Physical Chemistry Chemical Physics 21 (33), 18149-18160, 2019
Upoważnienia: Knut and Alice Wallenberg Foundation, Swedish Research Council
Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
O Caldararu, MA Olsson, M Misini Ignjatović, M Wang, U Ryde
Journal of computer-aided molecular design 32, 1027-1046, 2018
Upoważnienia: Knut and Alice Wallenberg Foundation, Swedish Research Council
Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data
O Caldararu, F Manzoni, E Oksanen, DT Logan, U Ryde
Biological Crystallography 75 (4), 368-380, 2019
Upoważnienia: Knut and Alice Wallenberg Foundation, Swedish Research Council
Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures
O Caldararu, MM Ignjatović, E Oksanen, U Ryde
RSC advances 10 (14), 8435-8443, 2020
Upoważnienia: Knut and Alice Wallenberg Foundation, Swedish Research Council
Informacje na temat publikacji i finansowania automatycznie określa program komputerowy