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Stochastic modeling of macromolecules in solution. I. Relaxation processes

The Journal of chemical physics, 2019-05, Vol.150 (18), p.184107-184107

2019

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Stochastic modeling of macromolecules in solution. II. Spectral densities

The Journal of chemical physics, 2019-05, Vol.150 (18), p.184108-184108

2019

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Integrated computational strategies for UV/vis spectra of large molecules in solution

Chemical Society reviews, 2007-01, Vol.36 (11), p.1724-1731

2007

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Glycosidic linkage flexibility: The ψ torsion angle has a bimodal distribution in α-L-Rhap-(1→2)-α-L-Rhap-OMe as deduced from 13C NMR spin relaxation

The Journal of chemical physics, 2020-01, Vol.152 (3), p.035103-035103

2020

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Stochastic Modelling of 13C NMR Spin Relaxation Experiments in Oligosaccharides

Molecules (Basel, Switzerland), 2021-04, Vol.26 (9), p.2418

2021

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Selenocysteine oxidation in glutathione peroxidase catalysis: an MS-supported quantum mechanics study

Free radical biology & medicine, 2015-10, Vol.87, p.1-14

2015

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Evaluating rotation diffusion properties of molecules from short trajectories

Physical chemistry chemical physics : PCCP, 2019-02, Vol.21 (7), p.3662-3668

2019

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Analysis of Velocity Autocorrelation Functions from Molecular Dynamics Simulations of a Small Peptide by the Generalized Langevin Equation with a Power-Law Kernel

The journal of physical chemistry. B, 2023-12, Vol.127 (50), p.10896-10902

2023

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The roto-conformational diffusion tensor as a tool to interpret molecular flexibility

Physical chemistry chemical physics : PCCP, 2023-05, Vol.25 (21), p.14822-14835

2023

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Multiscale modeling for interpreting nuclear magnetic resonance relaxation in flexible molecules

International journal of quantum chemistry, 2016-11, Vol.116 (22), p.1706-1722

2016

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Glycosidic linkage flexibility: The ψ torsion angle has a bimodal distribution in α -L-Rha p -(1 → 2)- α -L-Rha p -OMe as deduced from 13C NMR spin relaxation

The Journal of chemical physics, 2020-01, Vol.152 (3)

2020

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DiTe2: Calculating the diffusion tensor for flexible molecules

Journal of computational chemistry, 2019-02, Vol.40 (4), p.697-705

2019

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Glycosidic linkage flexibility: The psi torsion angle has a bimodal distribution in alpha-L-Rhap-(1 -> 2)-alpha-L-Rhap-OMe as deduced from C-13 NMR spin relaxation

The Journal of chemical physics, 2020, Vol.152 (3)

2020

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Parameter free evaluation of SN2 reaction rates for halide substitution in halomethane

Physical chemistry chemical physics : PCCP, 2022-03, Vol.24 (12), p.7474-7480

2022

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Parameter free evaluation of S N 2 reaction rates for halide substitution in halomethane

Physical chemistry chemical physics : PCCP, 2022-03, Vol.24 (12), p.7474-7480

2022

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Parameter free evaluation of S2 reaction rates for halide substitution in halomethane

Physical chemistry chemical physics : PCCP, 2022-03, Vol.24 (12), p.7474-748

2022

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Multiscale modeling of reaction rates: application to archetypal SN2 nucleophilic substitutions

Physical chemistry chemical physics : PCCP, 2020-01, Vol.22 (6), p.3455-3465

2020

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Multiscale modeling of reaction rates: application to archetypal S N 2 nucleophilic substitutions

Physical chemistry chemical physics : PCCP, 2020-02, Vol.22 (6), p.3455-3465

2020

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Multiscale modeling of reaction rates: application to archetypal S2 nucleophilic substitutions

Physical chemistry chemical physics : PCCP, 2020-02, Vol.22 (6), p.3455-3465

2020

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Toward an integrated computational approach to CW-ESR spectra of free radicals

Physical chemistry chemical physics : PCCP, 2006-01, Vol.8 (40), p.4609-4629

2006

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Intrinsic Flexibility beyond the Highly Ordered DNA Tetrahedron: An Integrative Spectroscopic and Molecular Dynamics Approach

The journal of physical chemistry letters, 2023-11, Vol.14 (44), p.10032-10038

2023

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Intrinsic Flexibility beyond the Highly Ordered DNA Tetrahedron: An Integrative Spectroscopic and Molecular Dynamics Approach

The journal of physical chemistry letters, 2023-10, Vol.14 (44), p.10032-10038

2023

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Enabling Circular Economy: The Overlooked Role of Inorganic Materials Chemistry

Chemistry : a European journal, 2021-04, Vol.27 (22), p.6676-6695

2021

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General Theoretical/Computational Tool for Interpreting NMR Spin Relaxation in Proteins

The journal of physical chemistry. B, 2009-10, Vol.113 (41), p.13613-13625

2009

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Differential Dynamics at Glycosidic Linkages of an Oligosaccharide as Revealed by C-13 NMR Spin Relaxation and Stochastic Modeling

The journal of physical chemistry. B, 2018, Vol.122 (8), p.2287

2018

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Stochastic modeling of macromolecules in solution. I. Relaxation processes

Stochastic modeling of macromolecules in solution. II. Spectral densities

Integrated computational strategies for UV/vis spectra of large molecules in solution

Glycosidic linkage flexibility: The ψ torsion angle has a bimodal distribution in α-L-Rhap-(1→2)-α-L-Rhap-OMe as deduced from 13C NMR spin relaxation

Stochastic Modelling of 13C NMR Spin Relaxation Experiments in Oligosaccharides

Selenocysteine oxidation in glutathione peroxidase catalysis: an MS-supported quantum mechanics study

Evaluating rotation diffusion properties of molecules from short trajectories

Analysis of Velocity Autocorrelation Functions from Molecular Dynamics Simulations of a Small Peptide by the Generalized Langevin Equation with a Power-Law Kernel

The roto-conformational diffusion tensor as a tool to interpret molecular flexibility

Multiscale modeling for interpreting nuclear magnetic resonance relaxation in flexible molecules

Glycosidic linkage flexibility: The ψ torsion angle has a bimodal distribution in α -L-Rha p -(1 → 2)- α -L-Rha p -OMe as deduced from 13C NMR spin relaxation

DiTe2: Calculating the diffusion tensor for flexible molecules

Glycosidic linkage flexibility: The psi torsion angle has a bimodal distribution in alpha-L-Rhap-(1 -> 2)-alpha-L-Rhap-OMe as deduced from C-13 NMR spin relaxation

Parameter free evaluation of SN2 reaction rates for halide substitution in halomethane

Parameter free evaluation of S N 2 reaction rates for halide substitution in halomethane

Parameter free evaluation of S2 reaction rates for halide substitution in halomethane

Multiscale modeling of reaction rates: application to archetypal SN2 nucleophilic substitutions

Multiscale modeling of reaction rates: application to archetypal S N 2 nucleophilic substitutions

Multiscale modeling of reaction rates: application to archetypal S2 nucleophilic substitutions

Toward an integrated computational approach to CW-ESR spectra of free radicals

Intrinsic Flexibility beyond the Highly Ordered DNA Tetrahedron: An Integrative Spectroscopic and Molecular Dynamics Approach

Intrinsic Flexibility beyond the Highly Ordered DNA Tetrahedron: An Integrative Spectroscopic and Molecular Dynamics Approach

Enabling Circular Economy: The Overlooked Role of Inorganic Materials Chemistry

General Theoretical/Computational Tool for Interpreting NMR Spin Relaxation in Proteins

Differential Dynamics at Glycosidic Linkages of an Oligosaccharide as Revealed by C-13 NMR Spin Relaxation and Stochastic Modeling

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