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References from Solvation Induction of Free Energy Barriers of Decarboxylation Reactions in Aqueous Solution from Dual-Level QM/MM Simulations. Local targets link to admitted publications; unresolved targets remain external evidence.
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Unresolved reference
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Unresolved reference
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Carbon Dioxide Capture in Metal–Organic Frameworks
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Spectroscopy of hydrothermal reactions, part 26: Kinetics of decarboxylation of aliphatic amino acids and comparison with the rates of racemization
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Glycine enolates: The large effect of iminium ion formation on alpha-amino carbon acidity
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10.1021/ja00858a017 · 1975 · External reference
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10.1021/ja00138a016 · 1995 · External reference
Kemp elimination catalysts by computational enzyme design
10.1038/nature06879 · 2008 · External reference
A proficient enzyme revisited: the predicted mechanism for orotidine monophosphate decarboxylase
10.1126/science.276.5314.942 · 1997 · External reference
Catalysis by enzyme conformational change as illustrated by orotidine 5′-monophosphate decarboxylase
10.1016/s0959-440x(03)00041-1 · 2003 · External reference
Solvent-Dependent Decarboxylation of 1,3-Dimethylimidazolium-2-carboxylate
10.1021/jo5007575 · 2014 · External reference
Internal Return of Carbon Dioxide in Decarboxylation: Catalysis of Separation and C-12/C-13 Kinetic Isotope Effects
10.1021/ja902686h · 2009 · External reference
Assessment of Stereoelectronic Factors That Influence the CO2 Fixation Ability of N-Heterocyclic Carbenes: A DFT Study
10.1021/jo202382g · 2012 · External reference
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10.1021/acs.joc.6b02755 · 2017 · External reference
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CO2 on a Tightrope: Stabilization, Room-Temperature Decarboxylation, and Sodium-Induced Carboxylate Migration
10.1002/chem.201202298 · 2012 · External reference
Dynamic Carbon Isotope Exchange of Pharmaceuticals with Labeled CO2
10.1021/jacs.8b12140 · 2019 · External reference
New approaches for decarboxylative biaryl coupling
10.1002/anie.200604494 · 2007 · External reference
Kinetic Isotope Effects of L-Dopa Decarboxylase
10.1021/ja108209w · 2011 · External reference
Decarboxylation without CO2: Why Bicarbonate Forms Directly as Trichloroacetate Is Converted to Chloroform
10.1021/jo501990u · 2014 · External reference
Decarboxylation, CO2 and the Reversion Problem
10.1021/acs.accounts.5b00306 · 2015 · External reference
Origin of Free Energy Barriers of Decarboxylation and the Reverse Process of CO2 Capture in Dimethylformamide and in Water
10.1021/jacs.0c12414 · 2021 · External reference
QM/MM free energy simulations: recent progress and challenges
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A prior evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations
10.1126/science.1411573 · 1992 · External reference
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10.1021/ar950140r · 1996 · External reference
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10.1021/ar5002186 · 2014 · External reference
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Acceleration of Ab Initio QM/MM Calculations under Periodic Boundary Conditions by Multiscale and Multiple Time Step Approaches
10.1021/ct5005643 · 2014 · External reference
Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching
10.1039/c9cp02593f · 2019 · External reference
Development of a Robust Indirect Approach for MM → QM Free Energy Calculations That Combines Force-Matched Reference Potential and Bennett’s Acceptance Ratio Methods
10.1021/acs.jctc.9b00401 · 2019 · External reference
Hybrid Quantum and Classical Simulations of the Dihydrofolate Reductase Catalyzed Hydride Transfer Reaction on an Accurate Semi-Empirical Potential Energy Surface
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10.1021/ja00060a047 · 1993 · External reference
Origin of the solvent effects on the barrier to amide isomerization from the combined QM/MM Monte Carlo simulations
10.1007/bf02840766 · 1994 · External reference
Enzymatic Kinetic Isotope Effects from Path-Integral Free Energy Perturbation Theory
10.1016/bs.mie.2016.05.057 · 2016 · External reference
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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
10.1021/ct0501396 · 2005 · External reference
Elucidating the Catalytic Reaction Mechanism of Orotate Phosphoribosyltransferase by Means of X-ray Crystallography and Computational Simulations
10.1021/acscatal.9b05294 · 2020 · External reference
Importance of Substrate and Cofactor Polarization in the Active Site of Dihydrofolate Reductase
10.1016/s0022-2836(03)00123-2 · 2003 · External reference
QM/MM Theoretical Studies of a de Novo Retro-Aldolase Design
10.1021/acscatal.8b04457 · 2019 · External reference
Critical Role of Substrate Conformational Change in the Proton Transfer Process Catalyzed by 4-Oxalocrotonate Tautomerase
10.1021/ja8087423 · 2009 · External reference
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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Importance of van der Waals Interactions in QM/MM Simulations
10.1021/jp037992q · 2004 · External reference
Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional
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An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations
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External reference
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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
10.1021/jp074858n · 2007 · External reference
Charge Development in the Transition State for Decarboxylations in Water: Spontaneous and Acetone-Catalyzed Decarboxylation of Aminomalonate
10.1021/ja031720j · 2004 · External reference
Spectroscopy of hydrothermal reactions 22. The effects of cations on the decarboxylation kinetics of trifluoroacetate, cyanoacetate, propiolate, and malonate ions
10.1021/jp020941t · 2002 · External reference
Thermal degradation of haloacetic acids in water
2010 · External reference
Spectroscopy of hydrothermal reactions 15. The pH and counterion effects on the decarboxylation kinetics of the malonate system
10.1021/jp003612e · 2001 · External reference
Spectroscopy of hydrothermal reactions 13. Kinetics and mechanisms of decarboxylation of acetic acid derivatives at 100–260 °C under 275 bar
10.1021/jp984122d · 1999 · External reference
Solvent-accelerated decarboxylation of N-carboxy-2-imidazolidinone. Implications for stability of intermediates in biotin-dependent carboxylations
10.1021/ja962464w · 1996 · External reference
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10.1021/ja00031a073 · 1992 · External reference
Equilibrium of Formation of the 6-Carbanion of UMP, a Potential Intermediate in the Action of OMP Decarboxylase
10.1021/ja021073g · 2002 · External reference
Formation and stability of a vinyl carbanion at the active site of orotidine 5′-monophosphate decarboxylase: pKa of the C-6 proton of enzyme-bound UMP
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