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Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands

Journal of chemical theory and computation, 2023-09, Vol.19 (18), p.6273-6293

2023

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Modeling heme proteins using atomistic simulations

Physical chemistry chemical physics : PCCP, 2006-01, Vol.8 (48), p.5611-5628

2006

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Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations

Chemphyschem, 2019-10, Vol.20 (19), p.2451-2460

2019

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TD‐DFT modeling of electronic spectra of biliverdins in different environments

International journal of quantum chemistry, 2022-11, Vol.122 (22), p.n/a

2022

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Reaction Path Analysis from Potential Energy Contributions Using Forces: An Accessible Estimator of Reaction Coordinate Adequacy

Journal of chemical theory and computation, 2020-03, Vol.16 (3), p.1618-1629

2020

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Role of Core Electrons in Quantum Dynamics Using TDDFT

Journal of chemical theory and computation, 2017-01, Vol.13 (1), p.77-85

2017

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Coarse-Grained Simulations of Heme Proteins: Validation and Study of Large Conformational Transitions

Journal of chemical theory and computation, 2016-07, Vol.12 (7), p.3390-3397

2016

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Electronic spectra of indolyl radicals: a time-dependent DFT study

Chemical physics letters, 2002-10, Vol.365 (1), p.15-21

2002

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Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations

Journal of chemical theory and computation, 2008-05, Vol.4 (5), p.740-750

2008

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Structure and spin-state energetics of an iron porphyrin model: An assessment of theoretical methods

International journal of quantum chemistry, 2002, Vol.87 (3), p.158-166

2002

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QM-MM Investigation of the Reaction of Peroxynitrite with Carbon Dioxide in Water

Journal of chemical theory and computation, 2007-07, Vol.3 (4), p.1405-1411

2007

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Comparative Studies of Human Indoleamine 2,3-dioxygenase and Tryptophan Dioxygenase

XXII International Conference, 2010, Vol.1267, p.283-283

2010

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Computational evaluation of relevant species in inorganic sulfur biochemistry

Electronic Structure, 2022-12, Vol.4 (4), p.44006

2022

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Solvent-induced symmetry breaking of nitrate ion in aqueous clusters: A quantum-classical simulation study

The Journal of chemical physics, 2002-08, Vol.117 (6), p.2718-2725

2002

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High Protein Structural Flexibility Of A Truncated Hemoglobin From An Antarctic Cold-Adapted Bacterium

XXII International Conference, 2010, Vol.1267, p.29-30

2010

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Thermal and solvent effects on the coordination structure of LiAlH4: a computational study

Chemical physics letters, 2002-02, Vol.353 (1-2), p.178-184

2002

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Hybrid Quantum Classical Molecular Dynamics Simulation of the Proton-Transfer Reaction of HO- with HBr in Aqueous Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-07, Vol.103 (26), p.5105-5112

1999

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QM–MM investigation of the reaction products between nitroxyl and O2 in aqueous solution

Chemical physics letters, 2008-09, Vol.463 (1-3), p.112-116

2008

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Electric field effects on the reactivity of heme model systems

Chemical physics letters, 2007-01, Vol.434 (1), p.121-126

2007

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Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters

Chemical physics letters, 1997-12, Vol.280 (3), p.280-286

1997

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Solvent effects in density functional calculations of uracil and cytosine tautomerism

International journal of quantum chemistry, 1995-12, Vol.56 (5), p.615-625

1995

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Electronic energy shifts of a sodium atom in argon clusters by simulated annealing

The Journal of chemical physics, 1990-11, Vol.93 (10), p.7187-7200

1990

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Electronic spectra of NaAr4 and NaAr6 : isomerization and melting

The Journal of chemical physics, 1992-06, Vol.96 (11), p.7977-7991

1992

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Accurate non-local electron—argon pseudopotential for condensed phase simulation

Chemical physics letters, 1991-10, Vol.184 (5), p.571-578

1991

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Environment effects on chemical reactivity of heme proteins

International journal of quantum chemistry, 2002, Vol.90 (4-5), p.1505-1514

2002

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Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands

Modeling heme proteins using atomistic simulations

Ligand Binding Rate Constants in Heme Proteins Using Markov State Models and Molecular Dynamics Simulations

TD‐DFT modeling of electronic spectra of biliverdins in different environments

Reaction Path Analysis from Potential Energy Contributions Using Forces: An Accessible Estimator of Reaction Coordinate Adequacy

Role of Core Electrons in Quantum Dynamics Using TDDFT

Coarse-Grained Simulations of Heme Proteins: Validation and Study of Large Conformational Transitions

Electronic spectra of indolyl radicals: a time-dependent DFT study

Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations

Structure and spin-state energetics of an iron porphyrin model: An assessment of theoretical methods

QM-MM Investigation of the Reaction of Peroxynitrite with Carbon Dioxide in Water

Comparative Studies of Human Indoleamine 2,3-dioxygenase and Tryptophan Dioxygenase

Computational evaluation of relevant species in inorganic sulfur biochemistry

Solvent-induced symmetry breaking of nitrate ion in aqueous clusters: A quantum-classical simulation study

High Protein Structural Flexibility Of A Truncated Hemoglobin From An Antarctic Cold-Adapted Bacterium

Thermal and solvent effects on the coordination structure of LiAlH4: a computational study

Hybrid Quantum Classical Molecular Dynamics Simulation of the Proton-Transfer Reaction of HO- with HBr in Aqueous Clusters

QM–MM investigation of the reaction products between nitroxyl and O2 in aqueous solution

Electric field effects on the reactivity of heme model systems

Hybrid quantum and classical mechanical Monte Carlo simulations of the interaction of hydrogen chloride with solid water clusters

Solvent effects in density functional calculations of uracil and cytosine tautomerism

Electronic energy shifts of a sodium atom in argon clusters by simulated annealing

Electronic spectra of NaAr4 and NaAr6 : isomerization and melting

Accurate non-local electron—argon pseudopotential for condensed phase simulation

Environment effects on chemical reactivity of heme proteins

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