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Quantum chemical (QM:MM) investigation of the mechanism of enzymatic reaction of tryptamine and N,N-dimethyltryptamine with monoamine oxidase A

Organic & biomolecular chemistry, 2020-12, Vol.18 (47), p.9660-9674

2020

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Quantum chemical study of the hydrolysis of oxidized endogenous psychedelic N,N-dimethyltryptamine

Computational and theoretical chemistry, 2022-08, Vol.1214, p.113789, Article 113789

2022

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The kinetics of uncatalyzed and catalyzed urethane forming reactions of aliphatic diisocyanates with butan-1-ol

New journal of chemistry, 2023-08, Vol.47 (34), p.1696-1617

2023

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Mechanism for the reactions of sulfides with hypochlorous acid and N‐chlorosulfon‐amides: Formation of solvated chlorosulfonium cation and λ4‐sulfane intermediates

Journal of physical organic chemistry, 2019-11, Vol.32 (11), p.n/a

2019

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Effective synthesis, development and application of a highly fluorescent cyanine dye for antibody conjugation and microscopy imaging

Organic & biomolecular chemistry, 2023-11, Vol.21 (44), p.8829-8836

2023

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Methods for optimizing large molecules. Part III. An improved algorithm for geometry optimization using direct inversion in the iterative subspace (GDIIS)

Physical chemistry chemical physics : PCCP, 2002, Vol.4 (1), p.11-15

2002

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Methods for optimizing large molecules. II. Quadratic search

The Journal of chemical physics, 1999-12, Vol.111 (24), p.10806-10814

1999

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Quantum chemical (QM:MM) investigation of the mechanism of enzymatic reaction of tryptamine and ,-dimethyltryptamine with monoamine oxidase A

Organic & biomolecular chemistry, 2020-12, Vol.18 (47), p.966-9674

2020

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A DFT study of transition structures and reactivity in solvolyses of tert-butyl chloride, cumyl chlorides, and benzyl chlorides

Journal of physical organic chemistry, 2008-01, Vol.21 (1), p.53-61

2008

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Mechanism for the Oxidation of Sulfides and Sulfoxides with Periodates: Reactivity of the Oxidizing Species

European Journal of Organic Chemistry, 2009-05, Vol.2009 (13), p.2102-2111

2009

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Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints

Journal of computational chemistry, 2003-04, Vol.24 (6), p.760-769

2003

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Concerted SN2 mechanism for the hydrolysis of acid chlorides: comparisons of reactivities calculated by the density functional theory with experimental data

Journal of physical organic chemistry, 2011-06, Vol.24 (6), p.480-491

2011

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Correction: The kinetics of uncatalyzed and catalyzed urethane forming reactions of aliphatic diisocyanates with butan-1-ol

New journal of chemistry, 2023-09, Vol.47 (36), p.17194-17194

2023

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Mechanism for the reactions of sulfides with hypochlorous acid and N ‐chlorosulfon‐amides: Formation of solvated chlorosulfonium cation and λ 4 ‐sulfane intermediates

Journal of physical organic chemistry, 2019-11, Vol.32 (11)

2019

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Mechanism of the Tyrosine Ammonia Lyase Reaction-Tandem Nucleophilic and Electrophilic Enhancement by a Proton Transfer

Chemistry : a European journal, 2012-06, Vol.18 (25), p.7793-7802

2012

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Effects of the Protein Environment on the Structure and Energetics of Active Sites of Metalloenzymes. ONIOM Study of Methane Monooxygenase and Ribonucleotide Reductase

Journal of the American Chemical Society, 2002-01, Vol.124 (2), p.192-193

2002

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Phenylalanine Ammonia-Lyase-Catalyzed Deamination of an Acyclic Amino Acid: Enzyme Mechanistic Studies Aided by a Novel Microreactor Filled with Magnetic Nanoparticles

Chembiochem : a European journal of chemical biology, 2015-11, Vol.16 (16), p.2283-2288

2015

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Effect of Substituents on Activation Parameters in Aliphatic SN2 Reactions. A DFT Study

Journal of organic chemistry, 2006-04, Vol.71 (9), p.3409-3416

2006

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Concerted S N 2 mechanism for the hydrolysis of acid chlorides: comparisons of reactivities calculated by the density functional theory with experimental data

Journal of physical organic chemistry, 2011-06, Vol.24 (6), p.480-491

2011

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Concerted SN2 mechanism for the hydrolysis of acid chlorides. Comparison of reactivities calculated by the density functional theory with experimental data

Journal of physical organic chemistry, 2010-11, Vol.24 (6)

2010

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Mechanism of nucleophilic substitutions at phenacyl bromides with pyridines. A computational study of intermediate and transition state

Journal of physical organic chemistry, 2008-11, Vol.21 (11), p.988-996

2008

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Peptide models. XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory

Journal of computational chemistry, 2003-07, Vol.24 (9), p.1026-1042

2003

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Effect of Substituents on Activation Parameters in Aliphatic S N 2 Reactions. A DFT Study

Journal of organic chemistry, 2006-04, Vol.71 (9), p.3409-3416

2006

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Helix compactness and stability: Electron structure calculations of conformer dependent thermodynamic functions

Chemical physics letters, 2013-03, Vol.563, p.80-87

2013

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Computational Study of Reactivity and Transition Structures in Nucleophilic Substitutions on Benzyl Bromides

European Journal of Organic Chemistry, 2006-12, Vol.2006 (24), p.5570-5580

2006

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Quantum chemical (QM:MM) investigation of the mechanism of enzymatic reaction of tryptamine and N,N-dimethyltryptamine with monoamine oxidase A

Quantum chemical study of the hydrolysis of oxidized endogenous psychedelic N,N-dimethyltryptamine

The kinetics of uncatalyzed and catalyzed urethane forming reactions of aliphatic diisocyanates with butan-1-ol

Mechanism for the reactions of sulfides with hypochlorous acid and N‐chlorosulfon‐amides: Formation of solvated chlorosulfonium cation and λ4‐sulfane intermediates

Effective synthesis, development and application of a highly fluorescent cyanine dye for antibody conjugation and microscopy imaging

Methods for optimizing large molecules. Part III. An improved algorithm for geometry optimization using direct inversion in the iterative subspace (GDIIS)

Methods for optimizing large molecules. II. Quadratic search

Quantum chemical (QM:MM) investigation of the mechanism of enzymatic reaction of tryptamine and ,-dimethyltryptamine with monoamine oxidase A

A DFT study of transition structures and reactivity in solvolyses of tert-butyl chloride, cumyl chlorides, and benzyl chlorides

Mechanism for the Oxidation of Sulfides and Sulfoxides with Periodates: Reactivity of the Oxidizing Species

Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints

Concerted SN2 mechanism for the hydrolysis of acid chlorides: comparisons of reactivities calculated by the density functional theory with experimental data

Correction: The kinetics of uncatalyzed and catalyzed urethane forming reactions of aliphatic diisocyanates with butan-1-ol

Mechanism for the reactions of sulfides with hypochlorous acid and N ‐chlorosulfon‐amides: Formation of solvated chlorosulfonium cation and λ 4 ‐sulfane intermediates

Mechanism of the Tyrosine Ammonia Lyase Reaction-Tandem Nucleophilic and Electrophilic Enhancement by a Proton Transfer

Effects of the Protein Environment on the Structure and Energetics of Active Sites of Metalloenzymes. ONIOM Study of Methane Monooxygenase and Ribonucleotide Reductase

Phenylalanine Ammonia-Lyase-Catalyzed Deamination of an Acyclic Amino Acid: Enzyme Mechanistic Studies Aided by a Novel Microreactor Filled with Magnetic Nanoparticles

Effect of Substituents on Activation Parameters in Aliphatic SN2 Reactions. A DFT Study

Concerted S N 2 mechanism for the hydrolysis of acid chlorides: comparisons of reactivities calculated by the density functional theory with experimental data

Concerted SN2 mechanism for the hydrolysis of acid chlorides. Comparison of reactivities calculated by the density functional theory with experimental data

Mechanism of nucleophilic substitutions at phenacyl bromides with pyridines. A computational study of intermediate and transition state

Peptide models. XXXIII. Extrapolation of low-level Hartree-Fock data of peptide conformation to large basis set SCF, MP2, DFT, and CCSD(T) results. The Ramachandran surface of alanine dipeptide computed at various levels of theory

Effect of Substituents on Activation Parameters in Aliphatic S N 2 Reactions. A DFT Study

Helix compactness and stability: Electron structure calculations of conformer dependent thermodynamic functions

Computational Study of Reactivity and Transition Structures in Nucleophilic Substitutions on Benzyl Bromides

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