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Predicting Site-Binding Modes of Ions and Water to Nucleic Acids Using Molecular Solvation Theory

Journal of the American Chemical Society, 2019-02, Vol.141 (6), p.2435-2445

2019

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The Dependence of Carbohydrate–Aromatic Interaction Strengths on the Structure of the Carbohydrate

Journal of the American Chemical Society, 2016-06, Vol.138 (24), p.7636-7648

2016

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HIV‑1 Capsid Function Is Regulated by Dynamics: Quantitative Atomic-Resolution Insights by Integrating Magic-Angle-Spinning NMR, QM/MM, and MD

Journal of the American Chemical Society, 2016-10, Vol.138 (42), p.14066-14075

2016

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Toward a Chemical Mechanism of Proton Pumping by the B-Type Cytochrome c Oxidases: Application of Density Functional Theory to Cytochrome ba3 of Thermus thermophilus

Journal of the American Chemical Society, 2008-11, Vol.130 (45), p.15002-15021

2008

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Continuum Solvent Studies of the Stability of DNA, RNA, and Phosphoramidate−DNA Helices

Journal of the American Chemical Society, 1998-09, Vol.120 (37), p.9401-9409

1998

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Density Functional and Reduction Potential Calculations of Fe4S4 Clusters

Journal of the American Chemical Society, 2003-02, Vol.125 (7), p.1923-1936

2003

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Searching and Optimizing Structure Ensembles for Complex Flexible Sugars

Journal of the American Chemical Society, 2011-10, Vol.133 (39), p.15252-15255

2011

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High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E4(4H)

Journal of the American Chemical Society, 2019-07, Vol.141 (30), p.11984-11996

2019

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High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E 4 (4H)

Journal of the American Chemical Society, 2019-07, Vol.141 (30), p.11984-11996

2019

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Proton Binding to Proteins: pKa Calculations with Explicit and Implicit Solvent Models

Journal of the American Chemical Society, 2004-04, Vol.126 (13), p.4167-4180

2004

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How Nitrogenase Shakes − Initial Information about P−Cluster and FeMo-cofactor Normal Modes from Nuclear Resonance Vibrational Spectroscopy (NRVS)

Journal of the American Chemical Society, 2006-06, Vol.128 (23), p.7608-7612

2006

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Differential Solvation and Tautomer Stability of a Model Base Pair within the Minor and Major Grooves of DNA

Journal of the American Chemical Society, 2005-11, Vol.127 (44), p.15612-15617

2005

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Peptide Crystal Simulations Reveal Hidden Dynamics

Journal of the American Chemical Society, 2013-05, Vol.135 (21), p.7938-7948

2013

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Static and Dynamic Effects on Vicinal Scalar J Couplings in Proteins and Peptides: A MD/DFT Analysis

Journal of the American Chemical Society, 2000-10, Vol.122 (42), p.10390-10397

2000

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Correction to "High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E 4 (4H)"

Journal of the American Chemical Society, 2019-12, Vol.141 (50), p.19950-19950

2019

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Molecular Dynamics Simulations of Nucleic Acids with a Generalized Born Solvation Model

Journal of the American Chemical Society, 2000-03, Vol.122 (11), p.2489-2498

2000

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NMR Structure of a Cyclic Polyamide−DNA Complex

Journal of the American Chemical Society, 2004-06, Vol.126 (25), p.7958-7966

2004

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Density Functional/Poisson-Boltzmann Calculations of Redox Potentials for Iron-Sulfur Clusters

Journal of the American Chemical Society, 1994-12, Vol.116 (26), p.11898-11914

1994

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Modulating RNA Alignment Using Directional Dynamic Kinks: Application in Determining an Atomic-Resolution Ensemble for a Hairpin using NMR Residual Dipolar Couplings

Journal of the American Chemical Society, 2015-10, Vol.137 (40), p.12954-12965

2015

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Characterization of [4Fe-4S] Cluster Vibrations and Structure in Nitrogenase Fe Protein at Three Oxidation Levels via Combined NRVS, EXAFS, and DFT Analyses

Journal of the American Chemical Society, 2013-02, Vol.135 (7), p.2530-2543

2013

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Binding Modes for the First Coupled Electron and Proton Addition to FeMoco of Nitrogenase

Journal of the American Chemical Society, 2002-05, Vol.124 (17), p.4546-4547

2002

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Carbon−Deuterium Bonds as Probes of Dihydrofolate Reductase

Journal of the American Chemical Society, 2008-05, Vol.130 (20), p.6597-6603

2008

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Extended Sugar-Assisted Glycopeptide Ligations: Development, Scope, and Applications

Journal of the American Chemical Society, 2007-11, Vol.129 (44), p.13527-13536

2007

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Structural, Spectroscopic, and Redox Consequences of a Central Ligand in the FeMoco of Nitrogenase: A Density Functional Theoretical Study

Journal of the American Chemical Society, 2003-07, Vol.125 (27), p.8377-8383

2003

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A new force field for molecular mechanical simulation of nucleic acids and proteins

Journal of the American Chemical Society, 1984-02, Vol.106 (3), p.765-784

1984

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Predicting Site-Binding Modes of Ions and Water to Nucleic Acids Using Molecular Solvation Theory

The Dependence of Carbohydrate–Aromatic Interaction Strengths on the Structure of the Carbohydrate

HIV‑1 Capsid Function Is Regulated by Dynamics: Quantitative Atomic-Resolution Insights by Integrating Magic-Angle-Spinning NMR, QM/MM, and MD

Toward a Chemical Mechanism of Proton Pumping by the B-Type Cytochrome c Oxidases: Application of Density Functional Theory to Cytochrome ba3 of Thermus thermophilus

Continuum Solvent Studies of the Stability of DNA, RNA, and Phosphoramidate−DNA Helices

Density Functional and Reduction Potential Calculations of Fe4S4 Clusters

Searching and Optimizing Structure Ensembles for Complex Flexible Sugars

High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E4(4H)

High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E 4 (4H)

Proton Binding to Proteins: pKa Calculations with Explicit and Implicit Solvent Models

How Nitrogenase Shakes − Initial Information about P−Cluster and FeMo-cofactor Normal Modes from Nuclear Resonance Vibrational Spectroscopy (NRVS)

Differential Solvation and Tautomer Stability of a Model Base Pair within the Minor and Major Grooves of DNA

Peptide Crystal Simulations Reveal Hidden Dynamics

Static and Dynamic Effects on Vicinal Scalar J Couplings in Proteins and Peptides: A MD/DFT Analysis

Correction to "High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E 4 (4H)"

Molecular Dynamics Simulations of Nucleic Acids with a Generalized Born Solvation Model

NMR Structure of a Cyclic Polyamide−DNA Complex

Density Functional/Poisson-Boltzmann Calculations of Redox Potentials for Iron-Sulfur Clusters

Modulating RNA Alignment Using Directional Dynamic Kinks: Application in Determining an Atomic-Resolution Ensemble for a Hairpin using NMR Residual Dipolar Couplings

Characterization of [4Fe-4S] Cluster Vibrations and Structure in Nitrogenase Fe Protein at Three Oxidation Levels via Combined NRVS, EXAFS, and DFT Analyses

Binding Modes for the First Coupled Electron and Proton Addition to FeMoco of Nitrogenase

Carbon−Deuterium Bonds as Probes of Dihydrofolate Reductase

Extended Sugar-Assisted Glycopeptide Ligations: Development, Scope, and Applications

Structural, Spectroscopic, and Redox Consequences of a Central Ligand in the FeMoco of Nitrogenase: A Density Functional Theoretical Study

A new force field for molecular mechanical simulation of nucleic acids and proteins

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