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mFES: A Robust Molecular Finite Element Solver for Electrostatic Energy Computations

Journal of chemical theory and computation, 2014-11, Vol.10 (11), p.5095-5112

2014

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Rubredoxin Function: Redox Behavior from Electrostatics

Journal of chemical theory and computation, 2011-03, Vol.7 (3), p.742-752

2011

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Moments of Gaussian Distributions for Small and Large Sample Sizes Revisited

Mathematics and Statistics, 2024-01, Vol.12 (1), p.80-98

2024

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Bound Ligand Conformer Revealed by Flexible Structure Alignment in Absence of Crystal Structures: Indirect Drug Design Probed for HIV-1 Protease Inhibitors

Journal of chemical theory and computation, 2009-03, Vol.5 (3), p.659-673

2009

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Electron Transfer between the Quinones in the Photosynthetic Reaction Center and Its Coupling to Conformational Changes

Biochemistry (Easton), 2000-08, Vol.39 (34), p.10487-10496

2000

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Improved pK(a) prediction: combining empirical and semimicroscopic methods

Journal of computational chemistry, 2008-11, Vol.29 (15), p.2575-2581

2008

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Improved pKa prediction: Combining empirical and semimicroscopic methods

Journal of computational chemistry, 2008-11, Vol.29 (15), p.2575-2581

2008

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Statistical thermodynamics of the stability of multivalent ligand-receptor complexes

Physical review letters, 2008-05, Vol.100 (17), p.178101-178101, Article 178101

2008

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Statistical Mechanics of the Stability of Multivalent Ligand−Receptor Complexes

Journal of physical chemistry. C, 2010-04, Vol.114 (12), p.5287-5304

2010

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Energetics of Electron-Transfer and Protonation Reactions of the Quinones in the Photosynthetic Reaction Center of Rhodopseudomonas viridis

Biochemistry (Easton), 1998-02, Vol.37 (8), p.2488-2495

1998

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Factors Determining the Orientation of Axially Coordinated Imidazoles in Heme Proteins

Biochemistry (Easton), 2001-07, Vol.40 (26), p.7914-7928

2001

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Redox Potential of Quinones in Both Electron Transfer Branches of Photosystem I

The Journal of biological chemistry, 2003-12, Vol.278 (52), p.52002-52011

2003

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Calculated pH-Dependent Population and Protonation of Carbon-Monoxy-Myoglobin Conformers

Biophysical journal, 2001-03, Vol.80 (3), p.1141-1150

2001

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Negative solubility coefficient of methylated cyclodextrins in water: A theoretical study

Chemical physics letters, 2001-03, Vol.336 (5), p.504-510

2001

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Artificial Cytochrome b: Computer Modeling and Evaluation of Redox Potentials

Journal of the American Chemical Society, 2001-06, Vol.123 (25), p.6040-6053

2001

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Calculation of protonation patterns in proteins with structural relaxation and molecular ensembles - application to the photosynthetic reaction center

European biophysics journal, 1998-01, Vol.27 (6), p.626-637

1998

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Tuning Heme Redox Potentials in the Cytochrome c Subunit of Photosynthetic Reaction Centers

The Journal of biological chemistry, 2003-12, Vol.278 (52), p.51993-52001

2003

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Structural fluctuations of myoglobin from normal-modes, Mössbauer, Raman, and absorption spectroscopy

Biophysical journal, 1996-05, Vol.70 (5), p.2092-2099

1996

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Metal Ligand Aromatic Cation-π Interactions in Metalloproteins: Ligands Coordinated to Metal Interact with Aromatic Residues

Chemistry : a European journal, 2000-11, Vol.6 (21), p.3935-3942

2000

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Redox Potential of Quinones in Photosynthetic Reaction Centers from Rhodobacter sphaeroides: Dependence on Protonation of Glu-L212 and Asp-L213

Biochemistry (Easton), 2003-04, Vol.42 (13), p.3882-3892

2003

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Shift of the Special Pair Redox Potential: Electrostatic Energy Computations of Mutants of the Reaction Center from Rhodobacter sphaeroides

Biochemistry (Easton), 1996-06, Vol.35 (25), p.8359-8370

1996

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Electrostatic models for computing protonation and redox equilibria in proteins

European biophysics journal, 1999-01, Vol.28 (7), p.533-551

1999

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How to guarantee optimal stability for most representative structures in the protein data bank

Proteins, structure, function, and bioinformatics, 2001-08, Vol.44 (2), p.79-96

2001

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Free Energy Computations on the Shift of the Special Pair Redox Potential: Mutants of the Reaction Center of Rhodobacter sphaeroides

Journal of the American Chemical Society, 1996-04, Vol.118 (15), p.3743-3752

1996

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A Consistent Picture of Protein Dynamics

Proceedings of the National Academy of Sciences - PNAS, 1984-11, Vol.81 (22), p.7088-7092

1984

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mFES: A Robust Molecular Finite Element Solver for Electrostatic Energy Computations

Rubredoxin Function: Redox Behavior from Electrostatics

Moments of Gaussian Distributions for Small and Large Sample Sizes Revisited

Bound Ligand Conformer Revealed by Flexible Structure Alignment in Absence of Crystal Structures: Indirect Drug Design Probed for HIV-1 Protease Inhibitors

Electron Transfer between the Quinones in the Photosynthetic Reaction Center and Its Coupling to Conformational Changes

Improved pK(a) prediction: combining empirical and semimicroscopic methods

Improved pKa prediction: Combining empirical and semimicroscopic methods

Statistical thermodynamics of the stability of multivalent ligand-receptor complexes

Statistical Mechanics of the Stability of Multivalent Ligand−Receptor Complexes

Energetics of Electron-Transfer and Protonation Reactions of the Quinones in the Photosynthetic Reaction Center of Rhodopseudomonas viridis

Factors Determining the Orientation of Axially Coordinated Imidazoles in Heme Proteins

Redox Potential of Quinones in Both Electron Transfer Branches of Photosystem I

Calculated pH-Dependent Population and Protonation of Carbon-Monoxy-Myoglobin Conformers

Negative solubility coefficient of methylated cyclodextrins in water: A theoretical study

Artificial Cytochrome b: Computer Modeling and Evaluation of Redox Potentials

Calculation of protonation patterns in proteins with structural relaxation and molecular ensembles - application to the photosynthetic reaction center

Tuning Heme Redox Potentials in the Cytochrome c Subunit of Photosynthetic Reaction Centers

Structural fluctuations of myoglobin from normal-modes, Mössbauer, Raman, and absorption spectroscopy

Metal Ligand Aromatic Cation-π Interactions in Metalloproteins: Ligands Coordinated to Metal Interact with Aromatic Residues

Redox Potential of Quinones in Photosynthetic Reaction Centers from Rhodobacter sphaeroides: Dependence on Protonation of Glu-L212 and Asp-L213

Shift of the Special Pair Redox Potential: Electrostatic Energy Computations of Mutants of the Reaction Center from Rhodobacter sphaeroides

Electrostatic models for computing protonation and redox equilibria in proteins

How to guarantee optimal stability for most representative structures in the protein data bank

Free Energy Computations on the Shift of the Special Pair Redox Potential: Mutants of the Reaction Center of Rhodobacter sphaeroides

A Consistent Picture of Protein Dynamics

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