Àngels González Lafont – MolBioMed

Catedràtica · Investigadora principal

Àngels González Lafont va ser doctora en Ciències Químiques per la Universitat Autònoma de Barcelona (UAB) l’any 1989 i professora d’universitari a la UAB l’any 1992. Catedràtica de Química Física a la UAB des de 2011. Directora de 20 Tesis Doctorals (+1 en curs), inclosa una amb Doctorat Industrial en col·laboració amb una empresa biotecnològica. Publicació de 169 articles científics (+4 en l’àmbit de la docència).

La meva trajectòria científica va començar en el camp de la Química Atmosfèrica. Vaig utilitzar la teoria de l’estat de transició variacional (VTST), incloses les correccions de túnel, per calcular les constants de velocitat dels processos químics significatius de degradació atmosfèrica iniciats pel radical OH. L’any 2003, la meva recerca va evolucionar cap a les simulacions biomoleculars de catàlisi enzimàtica. Vaig començar a utilitzar simulacions clàssiques de Dinàmica Molecular utilitzant un model complet de les biomolècules amb milers d’àtoms i molècules d’aigua per fer càlculs QM/MM per estudiar les superfícies d’energia potencial de diferents mecanismes catalítics que m’han permès tenir un coneixement extens del comportament i la reactivitat de les ciclooxigenases i les lipoxigenases.

Els meus esforços se centren ara en l’ús de tots els meus coneixements teòrics de les lipoxigenases (ALOX5, ALOX15 i ALOX12) i COX-2 juntament amb la meva experiència en metodologies computacionals per modelar sistemes biomoleculars per desenvolupar enfocaments innovadors de Biomedicina Molecular per bloquejar la pro-acció inflamatòria d’aquests enzims i activar la seva funció per resoldre els processos inflamatoris que són la causa subjacent de la majoria de càncers. El disseny racional de nous inhibidors de COX-2 i ALOX5 (la majoria de fàrmacs fotocanviables), el disseny biocatalític de síntesi de MaR1 i en el disseny d’agonistes és el centre de la recerca que faig actualment.

Últimes publicacions

Protein Science 2026, 35, e70625

Omega‐3 DHA as a blank canvas: A molecular approximation to how lipid mediators modulate LGR6 in inflammation resolution

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J. Am. Chem. Soc. 2026, 148, 19226-19237

Photoswitchable COX-2-Selective Inhibitors as Light-Regulated Anti-Inflammatory Agents

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RSC Adv. 2025, 15, 32284-32298

Exploring allosteric properties of mammalian ALOX15: octyl (N-(4-(benzofuran-2-yl)-2-methoxyphenyl)sulfamoyl)- and octyl (N-(4-(1H-indol-2-yl)-2-methoxyphenyl)sulfamoyl)carbamates as ALOX inhibitors

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Totes les publicacions 161 articles

Veure totes les publicacions del grup →

Role of Gln596 residue in the functioning of ALOX15, an enzyme crucial for health. — UABDivulga 2020

2019

Mutations of Triad Determinants Changes the Substrate Alignment at the Catalytic Center of Human ALOX5 — ACS Chem. Biol. 2019, 14, 2768-2782

Synthetic Photoswitchable Neurotransmitters Based on Bridged Azobenzenes — Org. Lett. 2019, 21, 3780-3784

Comparing Hydrolysis and Transglycosylation Reactions Catalyzed by Thermus thermophilus β-Glycosidase. A Combined MD and QM/MM Study — Front. Chem. 2019, 7, 200

Unraveling the Molecular Details of the Complete Mechanism That Governs the Synthesis of Prostaglandin G2 Catalyzed by Cyclooxygenase-2 — ACS Omega 2019, 4, 2063-2074

2018

Mutagenesis of Sequence Determinants of Truncated Porcine ALOX15 Induces Changes in the Reaction Specificity by Altering the Catalytic Mechanism of Initial Hydrogen Abstraction — Chemistry A European J 2018, 24, 962-973

2017

Understanding the Molecular Mechanism of the Ala-versus-Gly Concept Controlling the Product Specificity in Reactions Catalyzed by Lipoxygenases: A Combined Molecular Dynamics and QM/MM Study of Coral 8R-Lipoxygenase — ACS Catalysis 2017, 7, 4854-4866

Inhibition of Mammalian 15-Lipoxygenase by Three Ebselen-like Drugs. A QM/MM and MM/PBSA Comparative Study — J. Phys. Chem. A 2017, 121, 9752-9763

Understanding how cAMP-dependent protein kinase can catalyze phosphoryl transfer in the presence of Ca2+ and Sr2+: a QM/MM study — Phys. Chem. Chem. Phys. 2017, 19, 10377-10394

2016

Computational insight into the catalytic implication of head/tail-first orientation of arachidonic acid in human 5-lipoxygenase: consequences for the positional specificity of oxygenation — Phys. Chem. Chem. Phys. 2016, 18, 23017-23035

Evolutionary alteration of ALOX15 specificity optimizes the biosynthesis of antiinflammatory and proresolving lipoxins — Proc. Natl. Acad. Sci. U.S.A. 2016, 113

How Can Linoleic Acid Be the Preferential Substrate of the Enzyme 15-Lipoxygenase-1? A QM/MM Approach — J. Phys. Chem. B 2016, 120, 1950-1960

Is Regioselectivity in the Enzyme-Catalyzed Hydroperoxidation of Arachidonic Acid Necessarily Determined by Hydrogen Abstraction? The Case of Rabbit Leu597Ala/Ile663Ala ALOX15 Mutant — ChemPhysChem 2016, 17, 3321-3332

Kinetic isotope effects in chemical and biochemical reactions: physical basis and theoretical methods of calculation — WIREs Comput Mol Sci 2016, 6, 584-603

Understanding the Mechanism of the Hydrogen Abstraction from Arachidonic Acid Catalyzed by the Human Enzyme 15-Lipoxygenase-2. A Quantum Mechanics/Molecular Mechanics Free Energy Simulation. — J. Chem. Theory Comput. 2016, 12, 2079-2090

2015

A QM/MM study of Kemptide phosphorylation catalyzed by protein kinase A. The role of Asp166 as a general acid/base catalyst — Phys. Chem. Chem. Phys. 2015, 17, 3497-3511

SP20 Phosphorylation Reaction Catalyzed by Protein Kinase A: QM/MM Calculations Based on Recently Determined Crystallographic Structures — ACS Catal. 2015, 5, 4897-4912

2014

A QM/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutant — J Comput Aided Mol Des 2014, 28, 1077-1091

Introducing Mutations to Modify the C13/C9 Ratio in Linoleic Acid Oxygenations Catalyzed by Rabbit 15-Lipoxygenase: A QM/MM and MD Study — ChemPhysChem 2014, 15, 4049-4054

Regio- and Stereospecificity in the Oxygenation of Arachidonic Acid Catalyzed by Leu597 Mutants of Rabbit 15-Lipoxygenase: A QM/MM Study — ChemPhysChem 2014, 15, 2303-2310

Regio- and stereospecificity of arachidonic acid oxygenation catalyzed by Leu597 mutants of rabbit 15-lipoxygenase. A quantum mechanics/molecular mechanics study — Febs Journal 2014

Unraveling How Enzymes Can Use Bulky Residues To Drive Site-Selective C-H Activation: The Case of Mammalian Lipoxygenases Catalyzing Arachidonic Acid Oxidation — ACS Catal. 2014, 4, 4351-4363

2013

An Insight into the Regiospecificity of Linoleic Acid Peroxidation Catalyzed by Mammalian 15-Lipoxygenases — J. Phys. Chem. B 2013, 117, 3747-3754

On the Regio- and Stereospecificity of Arachidonic Acid Peroxidation Catalyzed by Mammalian 15-Lypoxygenases: A Combined Molecular Dynamics and QM/MM Study — ChemPhysChem 2013, 14, 3777-3787

On the regiospecificity of hydroperoxidation of fatty acids by mammalian lipoxygenases — Febs Journal 2013

Role of Arg403 for thermostability and catalytic activity of rabbit 12/15-lipoxygenase — Biochimica et Biophysica Acta (BBA) – Molecular and Cell Biology of Lipids 2013, 1831, 1079-1088

2012

Influence of the enzyme phosphorylation state and the substrate on PKA enzyme dynamics — Biophysical Chemistry 2012, 161, 17-28

Ligand-induced formation of transient dimers of mammalian 12/15-lipoxygenase: A key to allosteric behavior of this class of enzymes? — Proteins 2012, 80, 703-712

Theoretical Analysis of the Catalytic Mechanism of Helicobacter pylori Glutamate Racemase — J. Phys. Chem. B 2012, 116, 12406-12414

Theoretical Study of the Mechanism of the Hydride Transfer between Ferredoxin-NADP(+) Reductase and NADP(+): The Role of Tyr303 — J. Am. Chem. Soc. 2012, 134, 20544-20553

2011

A QM/MM study of the phosphoryl transfer to the Kemptide substrate catalyzed by protein kinase A. The effect of the phosphorylation state of the protein on the mechanism — Phys. Chem. Chem. Phys. 2011, 13, 530-539

A theoretical study of the DMS center dot OH scavenging reaction by OH. Its relevance in DMSO formation — Computational and Theoretical Chemistry 2011, 965, 249-258

A variational transition state theory description of periselectivity effects on cycloadditions of ketenes with cyclopentadiene — Theor Chem Acc 2011, 128, 569-577

Substrate binding to mammalian 15-lipoxygenase — J Comput Aided Mol Des 2011, 25, 825-835

Variational Transition-State Theory Study of the Rate Constant of the DMS center dot OH Scavenging Reaction by O-2 — J Comput Chem 2011, 32, 2104-2118

2010

Canonical Variational Transition-State Theory Study of the CF3CHFCH2F + OH Reaction — J. Phys. Chem. A 2010, 114, 2768-2777

Insights into the Mechanism of Binding of Arachidonic Acid to Mammalian 15-Lipoxygenases — J. Phys. Chem. B 2010, 114, 7037-7046

Mechanism of the Hydride Transfer between Anabaena Tyr303Ser FNRrd/FNRox and NADP(+)/H. A Combined Pre-Steady-State Kinetic/Ensemble-Averaged Transition-State Theory with Multidimensional Tunneling Study — J. Phys. Chem. B 2010, 114, 3368-3379

2009

Benchmark calculations on models of the phosphoryl transfer reaction catalyzed by protein kinase A — Theor Chem Acc 2009, 124, 197-215

Formation Pathways of DMSO from DMS-OH in the Presence of O-2 and NOx: A Theoretical Study — J Comput Chem 2009, 30, 173-182

Formation Pathways of DMSO2 in the Addition Channel of the OH-Initiated DMS Oxidation: A Theoretical Study — J Comput Chem 2009, 30, 1477-1489

Formation pathways of CH3SOH from CH3S(OH)CH3 in the presence of O-2: a theoretical study — Theor Chem Acc 2009, 123, 93-103

How the Substrate D-Glutamate Drives the Catalytic Action of Bacillus subtilis Glutamate Racemase — J. Am. Chem. Soc. 2009, 131, 3509-3521

The effect of electron-withdrawing groups in the fragmentation of the radical anions of benzyl phenyl ethers — Journal of Molecular Structure: THEOCHEM 2009, 913, 228-235

Lipoxigenasa y glutamato racemasa: dos dianas terapéuticas — Lifescienceslab. 2009

2008

Canonical variational transition-state theory study of the CF3CH2CH3+OH reaction — J. Phys. Chem. B 2008, 112, 328-335

2007

A PM3/d specific reaction parameterization for iron atom in the hydrogen abstraction catalyzed by soybean lipoxygenase-1 — J Comput Chem 2007, 28, 997-1005

Comparative study of the prereactive protein kinase A Michaelis complex with Kemptide substrate — J Comput Aided Mol Des 2007, 21, 603-615

Kinetic study on the reaction of OH radical with dimethyl sulfide in the absence of oxygen — ChemPhysChem 2007, 8, 255-263

Methanesulfinic acid reaction with OH: Mechanism, rate constants, and atmospheric implications — J. Phys. Chem. A 2007, 111, 7825-7832

Methyl vinyl ketone plus OH and methacrolein plus OH oxidation reactions: A master equation analysis of the pressure- and temperature-dependent rate constants — Chemistry A European J 2007, 13, 1180-1190

New insights into the reaction mechanism catalyzed by the glutamate racemase enzyme: PH titration curves and classical molecular dynamics simulations — J. Phys. Chem. B 2007, 111, 2385-2397

Theoretical modeling of hydroxyl-radical-induced lipid peroxidation reactions — J. Phys. Chem. B 2007, 111, 5684-5693

Tunneling in green tea: Understanding the antioxidant activity of catechol-containing compounds. A variational transition-state theory study — J. Am. Chem. Soc. 2007, 129, 5846-5854

2006

A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenase — J. Am. Chem. Soc. 2006, 128, 16851-16863

Enzyme dynamics and tunneling enhanced by compression in the hydrogen abstraction catalyzed by soybean lipoxygenase-1 — J. Phys. Chem. B 2006, 110, 24708-24719

On the ionization state of the substrate in the active site of glutamate racemase. A QM/MM study about the importance of being zwitterionic — J. Phys. Chem. A 2006, 110, 717-725

Searching for saddle points by using the nudged elastic band method: An implementation for gas-phase systems — J. Chem. Theory Comput. 2006, 2, 895-904

Variational transition-state theory study of the dimethyl sulfoxide (DMSO) and OH reaction — J. Phys. Chem. A 2006, 110, 798-808

2005

A QM/MM exploration of the potential energy surface of pyruvate to lactate transformation catalyzed by LDH. Improving the accuracy of semiempirical descriptions — J. Chem. Theory Comput. 2005, 1, 750-761

A fast radical chain mechanism in the polyfluoroalkoxylation of aromatics through NO2 group displacement. Mechanistic and theoretical studies — J. Org. Chem. 2005, 70, 1718-1727

A molecular dynamics simulation of the binding modes of D-glutamate and D-Glutamine to glutamate racemase — J. Chem. Theory Comput. 2005, 1, 737-749

A theoretical study of the competitive homolytic/heterolytic aniomesolytic cleavages of C-O alkyl ether bonds — J. Org. Chem. 2005, 70, 540-548

Electronic structure study of the initiation routes of the dimethyl sulfide oxidation by OH — J Comput Chem 2005, 26, 569-583

Enthalpies of formation of isoprene’s major oxidation byproducts — Chemical Physics Letters 2005, 409, 255-259

Pressure dependence in the methyl vinyl ketone plus OH and methacrolein plus OH oxidation reactions: An electronic structure study — ChemPhysChem 2005, 6, 1567-1573

Reaction mechanism of the mandelate anion racemization catalyzed by mandelate racemase enzyme: A QM/MM molecular dynamics free energy study — J. Phys. Chem. B 2005, 109, 21089-21101

Resolver problemas para aprender: una propuesta para el desarrollo de competencias de pensamiento científico en la Facultad de Ciencias. — Enseñanza de las Ciencias. Revista de Investigación y experiencias didácticas. Número extra. VII Congreso Internacional sobre Investigación de la Didáctica de las Ciencias: Educación científica para la ciudadanía. 2005

2004

Geometry optimization and transition state search in enzymes: Different options in the microiterative method — Int J of Quantum Chemistry 2004, 98, 367-377

Hydrogen abstraction by soybean lipoxygenase-1. Density functional theory study on active site models in terms of Gibbs free energies — J. Phys. Chem. B 2004, 108, 13831-13838

Photo-oxidation of lipids by singlet oxygen: a theoretical study — Chemical Physics Letters 2004, 398, 336-342

Rate constants for the hydrogen abstractions in the OH-initiated oxidation of glycolaldehyde. A variational transition-state theory calculation — J. Phys. Chem. A 2004, 108, 5117-5125

Rate constants of gas-phase hydrogen abstraction reactions: a balance between the association and the abstraction dynamical bottlenecks — Journal of Molecular Structure: THEOCHEM 2004, 709, 35-43

Testing electronic structure methods for describing intermolecular H center dot center dot center dot H interactions in supramolecular chemistry — J Comput Chem 2004, 25, 99-105

Variational transition state theory as a tool to determine kinetic selectivity in reactions involving a valley-ridge inflection point — J. Am. Chem. Soc. 2004, 126, 13089-13094

2003

Dependence of the rate constants on the treatment of internal rotation modes: The reaction OH + CH3SH -> CH3S + H2O as an example — J Comput Chem 2003, 24, 701-706

Determination of enzymatic reaction pathways using QM/MM methods — Int J of Quantum Chemistry 2003, 93, 229-244

How important is the refinement of transition state structures in enzymatic reactions? — Journal of Molecular Structure-Theochem 2003

The curvature of the Arrhenius plots predicted by conventional canonical transition-state theory in the absence of tunneling — Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2003, 110, 352-357

Variational transition-state theory rate constant calculations of the OH+CH(3)SHreaction and several isotopic variants — J. Phys. Chem. A 2003, 107, 4490-4496

2002

On the evaluation of quasi-thermodynamic magnitudes from rate constant values. Influence of the variational and tunnelling contributions — Chemical Physics Letters 2002, 353, 154-162

On the modulation of the substrate activity for the racemization catalyzed by mandelate racemase enzyme. A QM/MM study — Phys. Chem. Chem. Phys. 2002, 4, 5365-5371

Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CHnD4-n+OH -> P (n=0, 4) reactions — Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2002, 108, 38-40

The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface — Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2002, 107, 147-153

Thermodynamics, kinetics, and dynamics of the two alternative aniomesolytic fragmentations of C-O bonds: An electrochemical and theoretical study — J. Am. Chem. Soc. 2002, 124, 4708-4715

Variational transition-state theory rate constant calculations with multidimensional tunneling corrections of the reaction of acetone with OH — J. Phys. Chem. A 2002, 106, 11760-11770

2001

A QM/MM study of the racemization of vinylglycolate catalyzed by mandelate racemase enzyme — J. Am. Chem. Soc. 2001, 123, 709-721

The H-1 NMR chemical shift for the hydroxy proton of 4-(dimethylamino)-2 ‘-hydroxychalcone in chloroform: A theoretical approach to its inverse dependence on the temperature — Org. Lett. 2001, 3, 589-592

The reactions CHnD4-n+OH -> P and CH4+OD -> CH3+HOD as a test of current direct dynamics computational methods to determine variational transition-state rate constants. I. — The Journal of Chemical Physics 2001, 114, 2154-2165

The reactions CHnD4-n+OH -> P and CH4+OD -> CH3+HOD as a test of current direct dynamics multicoefficient methods to determine variational transition state rate constants. II — The Journal of Chemical Physics 2001, 115, 4515-4526

Variational transition state calculations of the CH2F2+OH hydrogen abstraction reaction — J. Phys. Chem. A 2001, 105, 10553-10561

2000

Effective way of modeling chemical catalysis: Empirical valence bond picture of role of solvent and catalyst in alkylation reactions — J. Comput. Chem. 2000, 21, 607-625

1999

Asymmetry of the hydrogen bond of hydrogen phthalate anion in solution. A QM/MM study — J. Am. Chem. Soc. 1999, 121, 9198-9207

Effect of a complex formation on the calculated low-pressure rate constant of a bimolecular gas-phase reaction governed by tunneling — J. Comput. Chem. 1999, 20, 1685-1692

Mechanism of the gas-phase HO+H2O -> H2O+OH reaction and several associated isotope exchange reactions: A canonical variational transition state theory plus multidimensional tunneling calculation — J. Phys. Chem. A 1999, 103, 1044-1053

Variational transition-state theory with optimized orientation of the dividing surface and semiclassical tunneling calculations for deuterium and muonium kinetic isotope effects in the free radical association reaction H+C2H4 -> C2H5 — J. Phys. Chem. A 1999, 103, 5061-5074

1998

Effect of the hydrogen bond network in carbonic anhydrase II zinc binding site. A theoretical study — Can. J. Chem. 1998, 76, 1027-1032

Entropic effects on the dynamical bottleneck location and tunneling contributions for C2H4+H -> C2H5: Variable scaling of external correlation energy for association reactions — J. Am. Chem. Soc. 1998, 120, 5559-5567

Explanation of deuterium and muonium kinetic isotope effects for hydrogen atom addition to an olefin — J. Am. Chem. Soc. 1998, 120, 12141-12142

Reaction-path and dual-level dynamics calculations of the CH3F+OH reaction — J. Phys. Chem. A 1998, 102, 10715-10722

Temperature dependence of proton NMR chemical shift as a criterion to identify low-barrier hydrogen bonds — J. Am. Chem. Soc. 1998, 120, 10203-10209

Theoretical study of the role of arginine 127 in the water-promoted mechanism of peptide cleavage by carboxypeptidase A — New J. Chem. 1998, 22, 319-326

Variational transition state theory and tunneling calculations with reorientation of the generalized transition states for methyl cation transfer — J. Phys. Chem. A 1998, 102, 3420-3428

1997

Is an extremely low-field proton signal in the NMR spectrum conclusive evidence for a low-barrier hydrogen bond? — J. Phys. Chem. A 1997, 101, 8727-8733

On pK(a) matching as a requirement to form a low-barrier hydrogen bond. A theoretical study in gas phase — J. Phys. Chem. A 1997, 101, 3880-3886

Theoretical study of the low-barrier hydrogen bond in the hydrogen maleate anion in the gas phase. Comparison with normal hydrogen bonds — J. Am. Chem. Soc. 1997, 119, 1081-1086

Theoretical study of the unimolecular dissociation of the acetone cation radical — Molecular Physics 1997, 92, 393-398

Understanding the activation energy trends for the C2H4+OH->C2H4OH reaction by using canonical variational transition state theory — The Journal of Chemical Physics 1997, 107, 7266-7274

1996

Kinetic isotope effects as tools to reveal solvation changes accompanying a proton transfer. A canonical unified statistical theory calculation — J. Phys. Chem. 1996, 100, 19389-19397

On the interpolation of the frequencies of vibrational modes in variational transition state calculations: An adiabatic or diabatic scheme — Molecular Physics 1996, 89, 633-644

Theoretical study of the mechanism of carboxypeptidase A inhibition by zinc ions — New Journal of Chemistry 1996

1995

CHOICE OF THE REACTION COORDINATE IN ELECTRON-TRANSFER REACTIONS IN SOLUTION — J. Chem. Soc., Faraday Trans. 1995, 91, 1451-1455

Structures of the transition state in condensed phases — 25th Biannual Meeting of the Spanish Royal Society For Chemistry 1994, Plenary Conference 1995

1994

ON THE INTRAMOLECULAR PROTON TRANSFERS IN N,N’-BIS(SALICYLIDENE)-P-PHENYLENEDIAMINE — New Journal of Chemistry 1994

ON THE WATER-PROMOTED MECHANISM OF PEPTIDE CLEAVAGE BY CARBOXYPEPTIDASE-A – A THEORETICAL-STUDY — Can. J. Chem. 1994, 72, 2077-2083

TRANSITION-STATE STRUCTURES – FROM GAS-PHASE TO SOLUTION — Abstracts of Papers of the American Chemical Society 1994

1993

DIRECT DYNAMICS CALCULATION OF THE KINETIC ISOTOPE EFFECT FOR AN ORGANIC HYDROGEN-TRANSFER REACTION, INCLUDING CORNER-CUTTING TUNNELING IN 21 DIMENSIONS — J. Am. Chem. Soc. 1993, 115, 7806-7817

MODELING THE DYNAMICS OF CHEMICAL-REACTIONS – COMPARISON OF THEORY AND EXPERIMENT — Abstracts of Papers of the American Chemical Society 1993

MORATE – A PROGRAM FOR DIRECT DYNAMICS CALCULATIONS OF CHEMICAL-REACTION RATES BY SEMIEMPIRICAL MOLECULAR-ORBITAL THEORY — Computer Physics Communications 1993, 75, 143-159

1992

THE MECHANISM OF EXCHANGE OF INTRAMOLECULARLY HYDROGEN-BONDED PROTONS IN A DIAMIDE — J. Chem. Soc., Perkin Trans. 2 1992, 1621-1624

DIRECT DYNAMICS CALCULATIONS WITH NDDO MOLECULAR-ORBITAL THEORY — Abstracts of Papers of the American Chemical Society 1992

TEMPERATURE, KINETIC-ENERGY, AND ISOTOPE DEPENDENCES OF RATE CONSTANTS FOR THE REACTION OF CL- WITH CH(D)3BR — Abstracts of Papers of the American Chemical Society 1992

VARIATIONAL TRANSITION-STATE THEORY WITH MULTIDIMENSIONAL, SEMICLASSICAL, GROUND-STATE TRANSMISSION COEFFICIENTS – APPLICATIONS TO SECONDARY DEUTERIUM KINETIC ISOTOPE EFFECTS IN REACTIONS INVOLVING METHANE AND CHLOROMETHANE — Acs Symposium Series 1992

1991

A MONTE-CARLO SIMULATION OF FREE-ENERGY RELATIONSHIPS FOR THE ELECTRON-TRANSFER REACTION BETWEEN FE+ AND FE2+ IN WATER — J Comput Chem 1991, 12, 1165-1171

DIRECT DYNAMICS CALCULATIONS WITH NEGLECT OF DIATOMIC DIFFERENTIAL-OVERLAP MOLECULAR-ORBITAL THEORY WITH SPECIFIC REACTION PARAMETERS — J. Phys. Chem. 1991, 95, 4618-4627

INTERPOLATED VARIATIONAL TRANSITION-STATE THEORY – PRACTICAL METHODS FOR ESTIMATING VARIATIONAL TRANSITION-STATE PROPERTIES AND TUNNELING CONTRIBUTIONS TO CHEMICAL-REACTION RATES FROM ELECTRONIC-STRUCTURE CALCULATIONS — The Journal of Chemical Physics 1991, 95, 8875-8894

MOLECULAR MODELING OF SOLVATION – CL-(D2O) — The Journal of Chemical Physics 1991, 94, 5544-5558

TEMPERATURE-DEPENDENCE OF THE KINETIC ISOTOPE EFFECT FOR A GAS-PHASE SN2 REACTION – CL- + CH3BR — J. Am. Chem. Soc. 1991, 113, 9404-9405

1990

ON THE REGIOSELECTIVITY OF 4-NITROANISOLE PHOTOSUBSTITUTION WITH PRIMARY AMINES – A MECHANISTIC AND THEORETICAL-STUDY — J. Org. Chem. 1990, 55, 3303-3310

THE ROLE OF MANY-BODY INTERACTIONS IN THE STABILITY OF HYDRATED CU-2+ CLUSTERS — Chemical Physics 1990, 141, 379-392

DIRECT DYNAMICS OF SN2 REACTIONS USING VARIATIONAL TRANSITION-STATE THEORY AND SEMIEMPIRICAL MOLECULAR-ORBITAL THEORIES — Abstracts of Papers of the American Chemical Society 1990