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ASTRO-FOLD: A Combinatorial and Global Optimization Framework for Ab Initio Prediction of Three-Dimensional Structures of Proteins from the Amino Acid Sequence

Biophysical journal, 2003-10, Vol.85 (4), p.2119-2146

2003

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Hybrid Global Optimization Algorithms for Protein Structure Prediction: Alternating Hybrids

Biophysical journal, 2003-02, Vol.84 (2), p.869-882

2003

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A new pairwise folding potential based on improved decoy generation and side-chain packing

Proteins, structure, function, and bioinformatics, 2004-02, Vol.54 (2), p.303-314

2004

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Prediction of β-sheet topology and disulfide bridges in polypeptides

Journal of computational chemistry, 2003-01, Vol.24 (2), p.191-208

2003

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Ab initio prediction of helical segments in polypeptides

Journal of computational chemistry, 2002-01, Vol.23 (2), p.245-266

2002

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A new class of hybrid global optimization algorithms for peptide structure prediction: integrated hybrids

Computer physics communications, 2003-03, Vol.151 (2), p.121-140

2003

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Ab initio Tertiary Structure Prediction of Proteins

Journal of global optimization, 2003-01, Vol.25 (1), p.113

2003

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Improvement of the anti-C3 activity of compstatin using rational and combinatorial approaches

Biochemical Society transactions, 2004-02, Vol.32 (Pt 1), p.28

2004

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Analysis and prediction of loop segments in protein structures

Computers & chemical engineering, 2005-02, Vol.29 (3), p.423-436

2005

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Design of Peptide Analogues with Improved Activity Using a Novel de Novo Protein Design Approach

Industrial & engineering chemistry research, 2004-07, Vol.43 (14), p.3817-3826

2004

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Novel approach for α-helical topology prediction in globular proteins: Generation of interhelical restraints

Proteins, structure, function, and bioinformatics, 2006-12, Vol.65 (4), p.930-952

2006

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Free energy calculations for peptides via deterministic global optimization

The Journal of chemical physics, 1999-04, Vol.110 (15), p.7491-7512

1999

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Gaussian split Ewald: A fast Ewald mesh method for molecular simulation

The Journal of chemical physics, 2005-02, Vol.122 (5), p.54101-54101

2005

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Protein folding and peptide docking: A molecular modeling and global optimization approach

Computers & chemical engineering, 1998-01, Vol.22, p.S3-S10

1998

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Ab initio prediction of the three-dimensional structure of a de novo designed protein: A double-blind case study

Proteins, structure, function, and bioinformatics, 2005-02, Vol.58 (3), p.560-570

2005

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Predicting solvated peptide conformations via global minimization of energetic atom-to-atom interactions

Computers & chemical engineering, 1998-01, Vol.22 (6), p.765-788

1998

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Integrated Computational and Experimental Approach for Lead Optimization and Design of Compstatin Variants with Improved Activity

Journal of the American Chemical Society, 2003-07, Vol.125 (28), p.8422-8423

2003

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Predicting peptide structures using NMR data and deterministic global optimization

Journal of computational chemistry, 1999-10, Vol.20 (13), p.1354-1370

1999

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Comparative study of global minimum energy conformations of hydrated peptides

Journal of computational chemistry, 1999-04, Vol.20 (6), p.636-654

1999

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New Technologies for Molecular Dynamics Simulations

Comprehensive Biophysics, 2012, Vol.9, p.86-104

2012

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Deterministic Global Optimization and Ab Initio Approaches for the Structure Prediction of Polypeptides, Dynamics of Protein Folding, and Protein‐Protein Interactions

Computational Methods for Protein Folding, 2002-01, p.265-457

2002

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Predicting solvated peptide conformations via global minimization of energetic atom-to-atom interactions: Design of chemical compounds

Computers & chemical engineering, 1998, Vol.22 (6), p.765-788

1998

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ASTRO-FOLD: Ab-initio secondary and tertiary structure prediction in protein folding

Computer Aided Chemical Engineering, 2002, Vol.10, p.97-102

2002

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Methodology for Elucidating the Folding Dynamics of Peptides : Met-enkephalin Case Study

Optimization in Computational Chemistry and Molecular Biology, p.19-46

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Millisecond-scale molecular dynamics simulations on Anton

Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis, 2009, p.1-11

2009

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ASTRO-FOLD: A Combinatorial and Global Optimization Framework for Ab Initio Prediction of Three-Dimensional Structures of Proteins from the Amino Acid Sequence

Hybrid Global Optimization Algorithms for Protein Structure Prediction: Alternating Hybrids

A new pairwise folding potential based on improved decoy generation and side-chain packing

Prediction of β-sheet topology and disulfide bridges in polypeptides

Ab initio prediction of helical segments in polypeptides

A new class of hybrid global optimization algorithms for peptide structure prediction: integrated hybrids

Ab initio Tertiary Structure Prediction of Proteins

Improvement of the anti-C3 activity of compstatin using rational and combinatorial approaches

Analysis and prediction of loop segments in protein structures

Design of Peptide Analogues with Improved Activity Using a Novel de Novo Protein Design Approach

Novel approach for α-helical topology prediction in globular proteins: Generation of interhelical restraints

Free energy calculations for peptides via deterministic global optimization

Gaussian split Ewald: A fast Ewald mesh method for molecular simulation

Protein folding and peptide docking: A molecular modeling and global optimization approach

Ab initio prediction of the three-dimensional structure of a de novo designed protein: A double-blind case study

Predicting solvated peptide conformations via global minimization of energetic atom-to-atom interactions

Integrated Computational and Experimental Approach for Lead Optimization and Design of Compstatin Variants with Improved Activity

Predicting peptide structures using NMR data and deterministic global optimization

Comparative study of global minimum energy conformations of hydrated peptides

New Technologies for Molecular Dynamics Simulations

Deterministic Global Optimization and Ab Initio Approaches for the Structure Prediction of Polypeptides, Dynamics of Protein Folding, and Protein‐Protein Interactions

Predicting solvated peptide conformations via global minimization of energetic atom-to-atom interactions: Design of chemical compounds

ASTRO-FOLD: Ab-initio secondary and tertiary structure prediction in protein folding

Methodology for Elucidating the Folding Dynamics of Peptides : Met-enkephalin Case Study

Millisecond-scale molecular dynamics simulations on Anton

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