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RSC Advances|May 2, 2022
Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structuresOctav Caldararu, Majda Misini Ignjatović, Esko Oksanen, et al.
Physical Chemistry Chemical Physics : PCCP|November 28, 2022
How general is the effect of the bulkiness of organic ligands on the basicity of metal-organic catalysts? H<sub>2</sub>-evolving Mo oxides/sulphides as case studiesAnna Rovaletti, Ulf Ryde, Giorgio Moro, et al.
The Journal of Physical Chemistry. B|June 8, 2010
An MM/3D-RISM approach for ligand binding affinitiesSamuel Genheden, Tyler Luchko, Sergey Gusarov, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|October 1, 2011
Reduction potentials and acidity constants of Mn superoxide dismutase calculated by QM/MM free-energy methodsJimmy Heimdal, Markus Kaukonen, Martin Srnec, et al.
Iucrj|March 10, 2020
fragHAR: towards <i>ab initio</i> quantum-crystallographic X-ray structure refinement for polypeptides and proteinsJustin Bergmann, Max Davidson, Esko Oksanen, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|February 16, 2022
Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from TheoryAnna Rovaletti, Giorgio Moro, Ugo Cosentino, et al.
Biochimica Et Biophysica Acta. Proteins and Proteomics|May 25, 2023
Comparison of force fields to study the zinc-finger containing protein NPL4, a target for disulfiram in cancer therapySimone Scrima, Matteo Tiberti, Ulf Ryde, et al.
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.
The Journal of Physical Chemistry. A|June 23, 2006
Structural and photoluminescence properties of excited state intramolecular proton transfer capable compounds-potential emissive and electron transport materialsAlexander V Gaenko, Ajitha Devarajan, Igor V Tselinskii, et al.
Journal of Medicinal Chemistry|October 27, 2006
Ligand affinities predicted with the MM/PBSA method: dependence on the simulation method and the force fieldAaron Weis, Kambiz Katebzadeh, Pär Söderhjelm, et al.
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