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Equilibrium of Formation of the 6-Carbanion of UMP, a Potential Intermediate in the Action of OMP Decarboxylase
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Aqueous basicity of the carboxylate lone pairs and the carbon–oxygen barrier in acetic acid: a combined quantum and statistical mechanical study
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The kinetics of decarboxylation of certain organic acids
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Solvent-accelerated decarboxylation of N-carboxy-2-imidazolidinone. Implications for stability of intermediates in biotin-dependent carboxylations
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Spectroscopy of hydrothermal reactions 13. Kinetics and mechanisms of decarboxylation of acetic acid derivatives at 100–260 °C under 275 bar
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Charge Development in the Transition State for Decarboxylations in Water: Spontaneous and Acetone-Catalyzed Decarboxylation of Aminomalonate
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QM/MM Metadynamics Study of the Direct Decarboxylation Mechanism for Orotidine-5′-monophosphate Decarboxylase Using Two Different QM Regions: Acceleration Too Small To Explain Rate of Enzyme Catalysis
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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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In search of the best DFT functional for dealing with organic anionic species
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On the Reliability of Pure and Hybrid DFT Methods for the Evaluation of Halogen, Chalcogen, and Pnicogen Bonds Involving Anionic and Neutral Electron Donors
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Assessment of the Performance of the M05-2X and M06-2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules
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All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
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CHARMM: The Biomolecular Simulation Program
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An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations
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Comparison of simple potential functions for simulating liquid water
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Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method
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Ab initio study of structures and binding energies for anion–water complexes
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Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional
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Importance of van der Waals Interactions in QM/MM Simulations
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Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions
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Solvent Effects on the Bond Length Alternation and Absorption Energy of Conjugated Compounds
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Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
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M06 DFT functionals
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Optimization of the Lennard-Jones parameters for a combined ab initio quantum mechanical and molecular mechanical potential using the 3-21G basis set
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Critical Role of Substrate Conformational Change in the Proton Transfer Process Catalyzed by 4-Oxalocrotonate Tautomerase
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QM/MM Theoretical Studies of a de Novo Retro-Aldolase Design
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Importance of Substrate and Cofactor Polarization in the Active Site of Dihydrofolate Reductase
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Elucidating the Catalytic Reaction Mechanism of Orotate Phosphoribosyltransferase by Means of X-ray Crystallography and Computational Simulations
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Improving the QM/MM Description of Chemical Processes: A Dual Level Strategy To Explore the Potential Energy Surface in Very Large Systems
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Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints
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Enzymatic Kinetic Isotope Effects from Path-Integral Free Energy Perturbation Theory
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Origin of the solvent effects on the barrier to amide isomerization from the combined QM/MM Monte Carlo simulations
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Potential of mean force for the isomerization of DMF in aqueous solution: a Monte Carlo QM/MM simulation study
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AM1 Specific Reaction Parameters for Reactions of Hydroxide Ion with Halomethanes in Complex Environments: Development and Testing
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