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George Hess: A scientific appreciation

Proceedings of the National Academy of Sciences - PNAS, 2016-02, Vol.113 (6), p.1466-1467

Scheraga, Harold A.

2016

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Ab initio Simulations of Protein-Folding Pathways by Molecular Dynamics with the United-Residue Model of Polypeptide Chains

Proceedings of the National Academy of Sciences - PNAS, 2005-02, Vol.102 (7), p.2362-2367

2005

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Assessing the fractions of tautomeric forms of the imidazole ring of histidine in proteins as a function of pH

Proceedings of the National Academy of Sciences - PNAS, 2011-04, Vol.108 (14), p.5602-5607

2011

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Lysosomal enzyme tripeptidyl peptidase 1 destabilizes fibrillar Aβ by multiple endoproteolytic cleavages within the β-sheet domain

Proceedings of the National Academy of Sciences - PNAS, 2018-02, Vol.115 (7), p.1493-1498

2018

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Insufficiently Dehydrated Hydrogen Bonds as Determinants of Protein Interactions

Proceedings of the National Academy of Sciences - PNAS, 2003-01, Vol.100 (1), p.113-118

2003

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Sequence-, structure-, and dynamics-based comparisons of structurally homologous CheY-like proteins

Proceedings of the National Academy of Sciences - PNAS, 2017-02, Vol.114 (7), p.1578-1583

2017

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Folding kinetics of WW domains with the united residue force field for bridging microscopic motions and experimental measurements

Proceedings of the National Academy of Sciences - PNAS, 2014-12, Vol.111 (51), p.18243-18248

2014

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Preventing fibril formation of a protein by selective mutation

Proceedings of the National Academy of Sciences - PNAS, 2015-11, Vol.112 (44), p.13549-13554

2015

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How main-chains of proteins explore the free-energy landscape in native states

Proceedings of the National Academy of Sciences - PNAS, 2008-12, Vol.105 (50), p.19708-19713

2008

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generalized G-SFED continuum solvation free energy calculation model

Proceedings of the National Academy of Sciences - PNAS, 2013-02, Vol.110 (8), p.E662-E667

2013

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Quantum chemical ¹³Cα chemical shift calculations for protein NMR structure determination, refinement, and validation

Proceedings of the National Academy of Sciences - PNAS, 2008-09, Vol.105 (38), p.14389-14394

2008

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Energy-Based de novo Protein Folding by Conformational Space Annealing and an Off-Lattice United-Residue Force Field: Application to the 10-55 Fragment of Staphylococcal Protein A and to Apo Calbindin D9K

Proceedings of the National Academy of Sciences - PNAS, 1999-03, Vol.96 (5), p.2025-2030

1999

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Atomically Detailed Folding Simulation of the B Domain of Staphylococcal Protein A from Random Structures

Proceedings of the National Academy of Sciences - PNAS, 2003-12, Vol.100 (25), p.14812-14816

2003

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Quantum-mechanics-derived 13Cα chemical shift server (CheShift) for protein structure validation

Proceedings of the National Academy of Sciences - PNAS, 2009-10, Vol.106 (40), p.16972-16977

2009

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Inhibitor Design by Wrapping Packing Defects in HIV-1 Proteins

Proceedings of the National Academy of Sciences - PNAS, 2004-08, Vol.101 (32), p.11640-11645

2004

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On the Orientation of the Backbone Dipoles in Native Folds

Proceedings of the National Academy of Sciences - PNAS, 2005-05, Vol.102 (21), p.7559-7564

2005

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Use of ¹³Cα chemical shifts for accurate determination of β-sheet structures in solution

Proceedings of the National Academy of Sciences - PNAS, 2008-02, Vol.105 (6), p.1891-1896

2008

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Reaching the Global Minimum in Docking Simulations: A Monte Carlo Energy Minimization Approach Using Bezier Splines

Proceedings of the National Academy of Sciences - PNAS, 1998-07, Vol.95 (14), p.8011-8015

1998

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Structural space of protein—protein interfaces is degenerate, close to complete, and highly connected

Proceedings of the National Academy of Sciences - PNAS, 2010-12, Vol.107 (52), p.22517-22522

2010

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How Optimization of Potential Functions Affects Protein Folding

Proceedings of the National Academy of Sciences - PNAS, 1996-05, Vol.93 (10), p.4984-4989

1996

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Dry amyloid fibril assembly in a yeast prion peptide is mediated by long-lived structures containing water wires

Proceedings of the National Academy of Sciences - PNAS, 2010-12, Vol.107 (50), p.21459-21464

2010

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Conformation-Family Monte Carlo: A New Method for Crystal Structure Prediction

Proceedings of the National Academy of Sciences - PNAS, 2001-10, Vol.98 (22), p.12351-12356

2001

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A generalized G-SFED continuum solvation free energy calculation model

Proceedings of the National Academy of Sciences - PNAS, 2013-02, Vol.110 (8), p.2699-2699

2013

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Simulations of the Role of Water in the Protein-Folding Mechanism

Proceedings of the National Academy of Sciences - PNAS, 2004-04, Vol.101 (17), p.6456-6461

2004

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Theoretical Prediction of a Crystal Structure

Proceedings of the National Academy of Sciences - PNAS, 1996-03, Vol.93 (5), p.1743-1746

1996

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George Hess: A scientific appreciation

Ab initio Simulations of Protein-Folding Pathways by Molecular Dynamics with the United-Residue Model of Polypeptide Chains

Assessing the fractions of tautomeric forms of the imidazole ring of histidine in proteins as a function of pH

Lysosomal enzyme tripeptidyl peptidase 1 destabilizes fibrillar Aβ by multiple endoproteolytic cleavages within the β-sheet domain

Insufficiently Dehydrated Hydrogen Bonds as Determinants of Protein Interactions

Sequence-, structure-, and dynamics-based comparisons of structurally homologous CheY-like proteins

Folding kinetics of WW domains with the united residue force field for bridging microscopic motions and experimental measurements

Preventing fibril formation of a protein by selective mutation

How main-chains of proteins explore the free-energy landscape in native states

generalized G-SFED continuum solvation free energy calculation model

Quantum chemical ¹³Cα chemical shift calculations for protein NMR structure determination, refinement, and validation

Energy-Based de novo Protein Folding by Conformational Space Annealing and an Off-Lattice United-Residue Force Field: Application to the 10-55 Fragment of Staphylococcal Protein A and to Apo Calbindin D9K

Atomically Detailed Folding Simulation of the B Domain of Staphylococcal Protein A from Random Structures

Quantum-mechanics-derived 13Cα chemical shift server (CheShift) for protein structure validation

Inhibitor Design by Wrapping Packing Defects in HIV-1 Proteins

On the Orientation of the Backbone Dipoles in Native Folds

Use of ¹³Cα chemical shifts for accurate determination of β-sheet structures in solution

Reaching the Global Minimum in Docking Simulations: A Monte Carlo Energy Minimization Approach Using Bezier Splines

Structural space of protein—protein interfaces is degenerate, close to complete, and highly connected

How Optimization of Potential Functions Affects Protein Folding

Dry amyloid fibril assembly in a yeast prion peptide is mediated by long-lived structures containing water wires

Conformation-Family Monte Carlo: A New Method for Crystal Structure Prediction

A generalized G-SFED continuum solvation free energy calculation model

Simulations of the Role of Water in the Protein-Folding Mechanism

Theoretical Prediction of a Crystal Structure

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