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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.Physical Chemistry Chemical Physics : PCCP|January 29, 2014
Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediatesErik Donovan Hedegård, Stefan Knecht, Ulf Ryde, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|January 29, 2011
Isocyanide in biochemistry? A theoretical investigation of the electronic effects and energetics of cyanide ligand protonation in [FeFe]-hydrogenasesClaudio Greco, Maurizio Bruschi, Piercarlo Fantucci, et al.Physical Chemistry Chemical Physics : PCCP|December 7, 2010
Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow proteinTomás Rocha-Rinza, Kristian Sneskov, Ove Christiansen, et al.Inorganic Chemistry|December 19, 2006
Multireference ab initio calculations on reaction intermediates of the multicopper oxidasesJakub Chalupský, Frank Neese, Edward I Solomon, 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.Journal of Chemical Theory and Computation|November 20, 2015
Understanding the Chemistry of Lead at a Molecular Level: The Pb(II) 6s6p Lone Pair Can Be Bisdirected in ProteinsMarie-Céline Van Severen, Ulf Ryde, Olivier Parisel, et al.Dalton Transactions (Cambridge, England : 2003)|June 13, 2018
A novel mechanism of heme degradation to biliverdin studied by QM/MM and QM calculationsFatemeh Sadat Alavi, Mahin Gheidi, Mansour Zahedi, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|November 16, 2011
Probing the effects of one-electron reduction and protonation on the electronic properties of the Fe-S clusters in the active-ready form of [FeFe]-hydrogenases. A QM/MM investigationClaudio Greco, Maurizio Bruschi, Piercarlo Fantucci, 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.Pageof 24