Influence of the protein and DFT method on the broken-symmetry and spin states in nitrogenase

Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge

(2017) Ragnar Bjornsson et al.   INORGANIC CHEMISTRY

QM/MM Study of the Nitrogenase MoFe Protein Resting State: Broken-Symmetry States, Protonation States, and QM Region Convergence in the FeMoco Active Site

(2017) Bardi Benediktsson et al.   INORGANIC CHEMISTRY

Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group

(2017) Leon Freitag et al.   Journal of Chemical Theory and Computation

New insights into the reaction capabilities of His195 adjacent to the active site of nitrogenase

(2017) Ian Dance   JOURNAL OF INORGANIC BIOCHEMISTRY

Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement

(2017) Lili Cao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

H2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods

(2017) Geng Dong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Elucidating reaction mechanisms on quantum computers

(2017) Markus Reiher et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A New Nitrogenase Mechanism Using a CFe8S9 Model: Does H2 Elimination Activate the Complex to N2 Addition to the Central Carbon Atom?

(2016) Michael L. McKee   JOURNAL OF PHYSICAL CHEMISTRY A

Model Calculations Suggest that the Central Carbon in the FeMo-Cofactor of Nitrogenase Becomes Protonated in the Process of Nitrogen Fixation

(2016) Per E. M. Siegbahn   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nitrogenase FeMoco investigated by spatially resolved anomalous dispersion refinement

(2016) Thomas Spatzal et al.   Nature Communications

Theoretical Investigation on the Role of the Central Carbon Atom and Close Protein Environment on the Nitrogen Reduction in Mo Nitrogenase

(2016) Li Rao et al.   ACS Catalysis

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

Mechanistic insights into nitrogen fixation by nitrogenase enzymes

(2015) J. B. Varley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum Chemical Studies of Mechanisms for Metalloenzymes

(2014) Margareta R. A. Blomberg et al.   CHEMICAL REVIEWS

Mechanism of Nitrogen Fixation by Nitrogenase: The Next Stage

(2014) Brian M. Hoffman et al.   CHEMICAL REVIEWS

Nitrogenase FeMo cofactor: an atomic structure in three simple steps

(2014) Oliver Einsle   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics

(2014) Sandeep Sharma et al.   Nature Chemistry

Accurate calculations of geometries and singlet–triplet energy differences for active-site models of [NiFe] hydrogenase

(2014) Mickaël G. Delcey et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ligand binding to the FeMo-cofactor: Structures of CO-bound and reactivated nitrogenase

(2014) T. Spatzal et al.   SCIENCE

Activation of N2, the Enzymatic Way

(2014) Ian Dance   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Identification of a spin-coupled Mo(iii) in the nitrogenase iron–molybdenum cofactor

(2014) Ragnar Bjornsson et al.   Chemical Science

Large Density-Functional and Basis-Set Effects for the DMSO Reductase Catalyzed Oxo-Transfer Reaction

(2013) Ji-Lai Li et al.   Journal of Chemical Theory and Computation

Turbomole

(2013) Filipp Furche et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Comparative Assessment of the Composition and Charge State of Nitrogenase FeMo-Cofactor

(2011) Travis V. Harris et al.   INORGANIC CHEMISTRY

On the Convergence of QM/MM Energies

(2011) LiHong Hu et al.   Journal of Chemical Theory and Computation

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions

(2011) Mats H. M. Olsson et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Evidence for Interstitial Carbon in Nitrogenase FeMo Cofactor

(2011) T. Spatzal et al.   SCIENCE

X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor

(2011) K. M. Lancaster et al.   SCIENCE

Electronic Dimensions of FeMo-co, the Active Site of Nitrogenase, and Its Catalytic Intermediates

(2010) Ian Dance   INORGANIC CHEMISTRY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring the Interstitial Atom in the FeMo Cofactor of Nitrogenase: Insights from QM and QM/MM Calculations

(2008) Hujun Xie et al.   JOURNAL OF PHYSICAL CHEMISTRY B