Harold A. Scheraga
Orcid: 0000-0002-6314-5376
According to our database1,
Harold A. Scheraga
authored at least 46 papers
between 1989 and 2018.
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Bibliography
2018
Correction to Maximum Likelihood Calibration of the UNRES Force Field for Simulation of Protein Structure and Dynamics.
J. Chem. Inf. Model., 2018
A new protein nucleic-acid coarse-grained force field based on the UNRES and NARES-2P force fields.
J. Comput. Chem., 2018
2017
Maximum Likelihood Calibration of the UNRES Force Field for Simulation of Protein Structure and Dynamics.
J. Chem. Inf. Model., September, 2017
2016
Performance of protein-structure predictions with the physics-based UNRES force field in CASP11.
Bioinform., 2016
2014
Are accurate computations of the <sup>13</sup>C′ shielding feasible at the DFT level of theory?
J. Comput. Chem., 2014
J. Comput. Chem., 2014
2012
2010
Determination of side-chain-rotamer and side-chain and backbone virtual-bond-stretching potentials of mean force from AM1 energy surfaces of terminally-blocked amino-acid residues, for coarse-grained simulations of protein structure and folding. II. Results, comparison with statistical potentials, and implementation in the UNRES force field.
J. Comput. Chem., 2010
Determination of side-chain-rotamer and side-chain and backbone virtual-bond-stretching potentials of mean force from AM1 energy surfaces of terminally-blocked amino-acid residues, for coarse-grained simulations of protein structure and folding. I. The method.
J. Comput. Chem., 2010
Towards Temperature Dependent Coarse-grained Potential of Side-chain Interactions for Protein Folding Simulations.
Proceedings of the 10th IEEE International Conference on Bioinformatics and Bioengineering, 2010
2009
Proceedings of the Encyclopedia of Optimization, Second Edition, 2009
Performance of density functional models to reproduce observed <sup>13</sup>C<sup>alpha</sup> chemical shifts of proteins in solution.
J. Comput. Chem., 2009
Exploring the parameter space of the coarse-grained UNRES force field by random search: Selecting a transferable medium-resolution force field.
J. Comput. Chem., 2009
2007
Influence of temperature, friction, and random forces on folding of the B-domain of staphylococcal protein A: All-atom molecular dynamics in implicit solvent.
J. Comput. Chem., 2007
2006
A Hierarchical Multiscale Approach to Protein Structure Prediction: Production of Low-Resolution Packing Arrangements of Helices and Refinement of the Best Models with a United-Residue Force Field.
Multiscale Model. Simul., 2006
2005
Protein structure prediction with the UNRES force-field using Replica-Exchange Monte Carlo-with-Minimization; Comparison with MCM, CSA, and CFMC.
J. Comput. Chem., 2005
2002
Evolution of physics-based methodology for exploring the conformational energy landscape of proteins.
J. Comput. Chem., 2002
Energy-based reconstruction of a protein backbone from its -carbon trace by a Monte-Carlo method.
J. Comput. Chem., 2002
Proceedings of the 7th Pacific Symposium on Biocomputing, 2002
2000
UNRES: a united-residue force field for energy-based prediction of protein structure - orgin and significance of multibody terms.
Proceedings of the Fourth Annual International Conference on Computational Molecular Biology, 2000
1999
J. Comput. Chem., 1999
Flexible docking simulations: Scaled collective variable Monte Carlo minimization approach using Bezier splines, and comparison with a standard Monte Carlo algorithm.
J. Comput. Chem., 1999
1998
B-spline method for energy minimization in grid-based molecular mechanics calculations.
J. Comput. Chem., 1998
United-residue force field for off-lattice protein-structure simulations: III. Origin of backbone hydrogen-bonding cooperativity in united-residue potentials.
J. Comput. Chem., 1998
1997
A fast adaptive multigrid boundary element method for macromolecular electrostatic computations in a solvent.
J. Comput. Chem., 1997
A united-residue force field for off-lattice protein-structure simulations. II. Parameterization of short-range interactions and determination of weights of energy terms by Z-score optimization.
J. Comput. Chem., 1997
A united-residue force field for off-lattice protein-structure simulations. I. Functional forms and parameters of long-range side-chain interaction potentials from protein crystal data.
J. Comput. Chem., 1997
New optimization method for conformational energy calculations on polypeptides: Conformational space annealing.
J. Comput. Chem., 1997
Energy minimization of rigid-geometry polypeptides with exactly closed disulfide loops.
J. Comput. Chem., 1997
An assessment of the accuracy of the RRIGS hydration potential: Comparison to solutions of the Poisson-Boltzmann equation.
J. Comput. Chem., 1997
1996
From secondary structure to three-dimensional structure: Improved dihedral angle probability distribution function for use with energy searches for native structures of polypeptides and proteins.
J. Comput. Chem., 1996
J. Comput. Chem., 1996
Implementation of ECEPP-Based Programs on the IBM SP2 and the SGI Power Challenge Computers.
Proceedings of the High-Performance Computing and Networking, 1996
1995
J. Glob. Optim., 1995
Implementation of the ECEPP Algorithm, the Monte Carlo Minimization Method, and the Electrostatically Driven Monte Carlo Method on the Kendall Square Research KSR1 Computer.
J. Comput. Chem., 1995
Determination of Net Atomics Charges Using a Modified Partial Equalization or Orbital Electronegativity Method. IC. Application to Hypervalent Sulfur and Phosphorus-Containing Molecules.
J. Comput. Chem., 1995
Proceedings of the Proceedings Supercomputing '95, San Diego, CA, USA, December 4-8, 1995, 1995
Proceedings of the Global Minimization of Nonconvex Energy Functions: Molecular Conformation and Protein Folding, 1995
1994
An Algorithm for Packing Regular Multistrand Polypeptide Structures by Energy Minimization.
J. Comput. Chem., 1994
A Rapid and Efficient Algorithm for Packing Polypeptide Chains by Energy Minimization.
J. Comput. Chem., 1994
1993
Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. III. Application to halogenated and aromatic molecules.
J. Comput. Chem., 1993
1991
U-3'-BCIP: a chromogenic substrate for the detection of RNase A in recombinant DNA expression systems.
Nucleic Acids Res., 1991
1989
Comput. Appl. Biosci., 1989