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Acta Crystallographica. Section D, Structural Biology|October 8, 2025
Critical evaluation of three cryo-EM structures of particulate methane monooxygenase by quantum refinementGayathri Yuvaraj, Kristoffer J M Lundgren, Elija Veenman, 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 the American Chemical Society|July 7, 2011
Accurate predictions of nonpolar solvation free energies require explicit consideration of binding-site hydrationSamuel Genheden, Paulius Mikulskis, LiHong Hu, et al.The Journal of Physical Chemistry. B|September 30, 2011
Reorganization energy for internal electron transfer in multicopper oxidasesLihong Hu, Maryam Farrokhnia, Jimmy Heimdal, et al.Physical Chemistry Chemical Physics : PCCP|April 12, 2017
H2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methodsGeng Dong, Quan Manh Phung, Simon D Hallaert, et al.Inorganic Chemistry|April 11, 2022
Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in ProteinsSonia Jafari, Yakini A Tavares Santos, Justin Bergmann, et al.The Journal of Physical Chemistry. B|January 30, 2014
Large equatorial ligand effects on C-H bond activation by nonheme iron(IV)-oxo complexesXiaoli Sun, Caiyun Geng, Ruiping Huo, et al.ACS Physical Chemistry Au|May 31, 2022
Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water NetworksVilhelm Ekberg, Marley L Samways, Majda Misini Ignjatović, et al.Journal of the American Chemical Society|March 23, 2010
Functionally relevant interplay between the Fe(4)S(4) cluster and CN(-) ligands in the active site of [FeFe]-hydrogenasesMaurizio Bruschi, Claudio Greco, Luca Bertini, et al.Biophysical Journal|September 2, 2004
The protonation status of compound II in myoglobin, studied by a combination of experimental data and quantum chemical calculations: quantum refinementKristina Nilsson, Hans-Petter Hersleth, Thomas H Rod, et al.Pageof 56