The Many Faces of Vitamin B12: Catalysis by Cobalamin-Dependent Enzymes
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June 2003 |
Chemistry and Enzymology of Vitamin B 12
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June 2005 |
The corrinoid from Methanobacterium thermoautotrophicum (Marburg strain). Spectroscopic structure analysis and identification as Cobeta-cyano-5'-hydroxybenzimidazolyl-cobamide (factor III)
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January 1987 |
Identification of specific corrinoids reveals corrinoid modification in dechlorinating microbial communities: Corrinoids in dechlorinating communities
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June 2014 |
Vitamin B12-derivatives—enzyme cofactors and ligands of proteins and nucleic acids
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January 2011 |
X-ray structural chemistry of cobalamins
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June 2006 |
Molecular mechanics and molecular dynamics simulations of porphyrins, metalloporphyrins, heme proteins and cobalt corrinoids
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February 2002 |
Structural insights into methyltransfer reactions of a corrinoid iron-sulfur protein involved in acetyl-CoA synthesis
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September 2006 |
Structural basis for gene regulation by a B12-dependent photoreceptor
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September 2015 |
Vitamin B 12 in the spotlight again
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April 2017 |
The Genetic Basis for Bacterial Mercury Methylation
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February 2013 |
Structural Insights into the Mechanism of Four-Coordinate Cob(II)alamin Formation in the Active Site of the Salmonella enterica ATP:Co(I)rrinoid Adenosyltransferase Enzyme: Critical Role of Residues Phe91 and Trp93
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November 2012 |
Structural Characterization of a Human-Type Corrinoid Adenosyltransferase Confirms That Coenzyme B 12 Is Synthesized through a Four-Coordinate Intermediate † ‡
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May 2008 |
Vitamin B12: Unique Metalorganic Compounds and the Most Complex Vitamins
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April 2010 |
How coenzyme B12 radicals are generated: the crystal structure of methylmalonyl-coenzyme A mutase at 2 å resolution
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March 1996 |
Crystal Structures of the BtuF Periplasmic-binding Protein for Vitamin B12 Suggest a Functionally Important Reduction in Protein Mobility upon Ligand Binding
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December 2002 |
Visualizing molecular juggling within a B12-dependent methyltransferase complex
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March 2012 |
B12 cofactors directly stabilize an mRNA regulatory switch
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October 2012 |
Design of a superior cytokine antagonist for topical ophthalmic use
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February 2013 |
Reductive dehalogenase structure suggests a mechanism for B12-dependent dehalogenation
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October 2014 |
Structural basis for organohalide respiration
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October 2014 |
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
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May 1995 |
An all-atom empirical energy function for the simulation of nucleic acids
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December 1995 |
CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields
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January 2009 |
A fast empirical GAFF compatible partial atomic charge assignment scheme for modeling interactions of small molecules with biomolecular targets
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October 2010 |
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
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January 1996 |
Classical force field parameters for the heme prosthetic group of cytochrome c
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October 2004 |
New AMBER force field parameters of heme iron for cytochrome P450s determined by quantum chemical calculations of simplified models
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June 2005 |
Revised CHARMM force field parameters for iron-containing cofactors of photosystem II
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August 2017 |
Anab initio force field for the cofactors of bacterial photosynthesis
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January 2002 |
Estimation of Transition-Metal Empirical Parameters for Molecular Mechanical Force Fields
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July 2016 |
Structural Survey of Zinc-Containing Proteins and Development of the Zinc AMBER Force Field (ZAFF)
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August 2010 |
Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds
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January 2012 |
VFFDT: A New Software for Preparing AMBER Force Field Parameters for Metal-Containing Molecular Systems
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March 2016 |
Rapid parameterization of small molecules using the force field toolkit
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September 2013 |
Force field design for metalloproteins
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October 1991 |
Zinc binding in proteins and solution: A simple but accurate nonbonded representation
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September 1995 |
Comparison of Methods to Obtain Force-Field Parameters for Metal Sites
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July 2011 |
Novel Zinc Protein Molecular Dynamics Simulations: Steps Toward Antiangiogenesis for Cancer Treatment
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October 1999 |
Absolute binding free energy calculations: On the accuracy of computational scoring of protein-ligand interactions
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January 2010 |
Computation of structures and properties of transition metal compounds
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March 2009 |
Robustness in the fitting of molecular mechanics parameters
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March 2015 |
Conformational analysis. 130. MM2. A hydrocarbon force field utilizing V1 and V2 torsional terms
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December 1977 |
A molecular mechanics force field for the cobalt corrinoids
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September 1995 |
Parameters for the amber force field for the molecular mechanics modeling of the cobalt corrinoids
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April 2001 |
Coupling of Calcium and Substrate Binding through Loop Alignment in the Outer-Membrane Transporter BtuB
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November 2009 |
Solution structure of cyanocobalamin (vitamin B12) by NMR-restrained molecular dynamics and simulated annealing calculations
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January 1996 |
The solution structure of some cobalamins determined by NMR-restrained molecular modelling
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March 2005 |
Parametrization of macrolide antibiotics using the force field toolkit
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August 2015 |
Optimization of the CHARMM Additive Force Field for DNA: Improved Treatment of the BI/BII Conformational Equilibrium
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December 2011 |
Correlated wavefunction methods in bioinorganic chemistry
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May 2011 |
Density-functional exchange-energy approximation with correct asymptotic behavior
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September 1988 |
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
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June 1986 |
Self-interaction correction to density-functional approximations for many-electron systems
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May 1981 |
Theoretical Prediction of the Co−C Bond Strength in Cobalamins
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September 2003 |
Structure−Energy Relations in Methylcobalamin with and without Bound Axial Base
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October 2004 |
Axial Bonding in Alkylcobalamins: DFT Analysis of the Inverse Versus Normal Trans Influence
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July 2009 |
The Cobalt–Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations
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May 2012 |
Co–C Dissociation of Adenosylcobalamin (Coenzyme B 12 ): Role of Dispersion, Induction Effects, Solvent Polarity, and Relativistic and Thermal Corrections
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August 2014 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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January 2005 |
Accurate Coulomb-fitting basis sets for H to Rn
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January 2006 |
Toward Quantitatively Accurate Calculation of the Redox-Associated Acid–Base and Ligand Binding Equilibria of Aquacobalamin
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July 2016 |
Combinedab initio/empirical approach for optimization of Lennard-Jones parameters for polar-neutral compounds
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December 2001 |
Generalized Gradient Approximation Made Simple
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October 1996 |
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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January 1988 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
Effect of the damping function in dispersion corrected density functional theory
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March 2011 |
VMD: Visual molecular dynamics
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February 1996 |
A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
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October 1993 |
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
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September 1988 |
Derivation of net atomic charges from molecular electrostatic potentials
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April 1990 |
Conformational dependence of electrostatic potential derived charges of a lipid headgroup: Glycerylphosphorylcholine
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June 1992 |
Fitting Molecular Electrostatic Potentials from Quantum Mechanical Calculations
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March 2007 |
The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building
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January 2010 |
Automated conformational energy fitting for force-field development
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May 2008 |
Scalable molecular dynamics with NAMD
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January 2005 |
Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ 1 and χ 2 Dihedral Angles
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August 2012 |
Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types
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June 2010 |
Comparison of simple potential functions for simulating liquid water
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July 1983 |
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
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June 1993 |
CHARMM-GUI: A web-based graphical user interface for CHARMM
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March 2008 |
Natural population analysis
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July 1985 |
Modifying the OPLS-AA force field to improve hydration free energies for several amino acid side chains using new atomic charges and an off-plane charge model for aromatic residues
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January 2006 |
How a protein generates a catalytic radical from coenzyme B12: X-ray structure of a diol-dehydratase–adeninylpentylcobalamin complex
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July 2000 |
Substrate-induced transmembrane signaling in the cobalamin transporter BtuB
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March 2003 |