Sergio A Hassan

Summary

Affiliation: National Institutes of Health
Country: USA

Publications

  1. pmc Effects of electric fields on proton transport through water chains
    Sergio A Hassan
    Center for Molecular Modeling, DCB CIT, National Institutes of Health, U S DHHS, Bethesda, Maryland 20892, USA
    J Chem Phys 124:204510. 2006
  2. pmc Amino acid side chain interactions in the presence of salts
    Sergio A Hassan
    Center for Molecular Modeling, Division of Computational Bioscience, National Institutes of Health, U S Department of Health and Human Services, Bethesda, Maryland 20892, USA
    J Phys Chem B 109:21989-96. 2005
  3. pmc Morphology of ion clusters in aqueous electrolytes
    Sergio A Hassan
    Center for Molecular Modeling, DCB CIT National Institutes of Health, Bethesda, Maryland 20892, USA
    Phys Rev E Stat Nonlin Soft Matter Phys 77:031501. 2008
  4. pmc Water-exclusion and liquid-structure forces in implicit solvation
    Sergio A Hassan
    Center for Molecular Modeling, DCB CIT, National Institutes of Health, US DHHS, Bethesda, Maryland 20892, United States
    J Phys Chem B 115:14668-82. 2011
  5. pmc Computer simulation of ion cluster speciation in concentrated aqueous solutions at ambient conditions
    Sergio A Hassan
    Center for Molecular Modeling, Division of Computational Bioscience, CIT National Institutes of Health, U S DHHS, Bethesda, MD 20892, USA
    J Phys Chem B 112:10573-84. 2008
  6. pmc Liquid-structure forces and electrostatic modulation of biomolecular interactions in solution
    Sergio A Hassan
    Center for Molecular Modeling, DCB CIT, National Institutes of Health, U S DHHS, Bethesda, Maryland 20892, USA
    J Phys Chem B 111:227-41. 2007
  7. ncbi request reprint Computer simulation of protein-ligand interactions: challenges and applications
    Sergio A Hassan
    Center for Molecular Modeling, Division of Computational Bioscience, Center for Information Technology, National Institutes of Health DHHS, Bethesda, MD 20892, USA
    Methods Mol Biol 305:451-92. 2005
  8. pmc Microscopic mechanism of nanocrystal formation from solution by cluster aggregation and coalescence
    Sergio A Hassan
    Center for Molecular Modeling, DCB CIT, NIH, U S DHHS, Bethesda, Maryland 20892, USA
    J Chem Phys 134:114508. 2011
  9. pmc Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields
    Sergio A Hassan
    Center for Molecular Modeling, DCB CIT, National Institutes of Health, U S DHHS, Bethesda, Maryland 20892, USA
    J Chem Phys 137:074102. 2012
  10. pmc Long dynamics simulations of proteins using atomistic force fields and a continuum representation of solvent effects: calculation of structural and dynamic properties
    Xianfeng Li
    Department of Physiology and Biophysics, Weill Medical College, Cornell University, New York, New York, USA
    Proteins 60:464-84. 2005

Collaborators

Detail Information

Publications13

  1. pmc Effects of electric fields on proton transport through water chains
    Sergio A Hassan
    Center for Molecular Modeling, DCB CIT, National Institutes of Health, U S DHHS, Bethesda, Maryland 20892, USA
    J Chem Phys 124:204510. 2006
    ..The implications of these observations on PT in biomolecular systems and its control by external perturbing fields are discussed...
  2. pmc Amino acid side chain interactions in the presence of salts
    Sergio A Hassan
    Center for Molecular Modeling, Division of Computational Bioscience, National Institutes of Health, U S Department of Health and Human Services, Bethesda, Maryland 20892, USA
    J Phys Chem B 109:21989-96. 2005
    ..The implications of these findings in protein/ligand (noncovalent) association/dissociation mechanisms are briefly discussed...
  3. pmc Morphology of ion clusters in aqueous electrolytes
    Sergio A Hassan
    Center for Molecular Modeling, DCB CIT National Institutes of Health, Bethesda, Maryland 20892, USA
    Phys Rev E Stat Nonlin Soft Matter Phys 77:031501. 2008
    ..Dipole moment distributions show characteristic peaks in the approximately 10-60 debye range that reflect conformational preferences modulated by electrostatic and liquid-structure forces...
  4. pmc Water-exclusion and liquid-structure forces in implicit solvation
    Sergio A Hassan
    Center for Molecular Modeling, DCB CIT, National Institutes of Health, US DHHS, Bethesda, Maryland 20892, United States
    J Phys Chem B 115:14668-82. 2011
    ..The current implementation is ~1.5 times slower than the gas-phase force field and exhibits good parallel performance...
  5. pmc Computer simulation of ion cluster speciation in concentrated aqueous solutions at ambient conditions
    Sergio A Hassan
    Center for Molecular Modeling, Division of Computational Bioscience, CIT National Institutes of Health, U S DHHS, Bethesda, MD 20892, USA
    J Phys Chem B 112:10573-84. 2008
    ..The effects of electrostatics on cluster speciation and morphology are discussed based on results from a set of simulations carried out with the ionic charges removed...
  6. pmc Liquid-structure forces and electrostatic modulation of biomolecular interactions in solution
    Sergio A Hassan
    Center for Molecular Modeling, DCB CIT, National Institutes of Health, U S DHHS, Bethesda, Maryland 20892, USA
    J Phys Chem B 111:227-41. 2007
    ..Possible refinements based on an improved treatment of molecular correlations are discussed...
  7. ncbi request reprint Computer simulation of protein-ligand interactions: challenges and applications
    Sergio A Hassan
    Center for Molecular Modeling, Division of Computational Bioscience, Center for Information Technology, National Institutes of Health DHHS, Bethesda, MD 20892, USA
    Methods Mol Biol 305:451-92. 2005
    ..The results of these relatively simple conformational searches underscore the importance of incorporating protein flexibility in simulations of protein-ligand interactions, even in the context of relatively rigid binding pockets...
  8. pmc Microscopic mechanism of nanocrystal formation from solution by cluster aggregation and coalescence
    Sergio A Hassan
    Center for Molecular Modeling, DCB CIT, NIH, U S DHHS, Bethesda, Maryland 20892, USA
    J Chem Phys 134:114508. 2011
    ..The mechanism identified shares common features with nucleation of solids from the melt and of liquid droplets from the vapor...
  9. pmc Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields
    Sergio A Hassan
    Center for Molecular Modeling, DCB CIT, National Institutes of Health, U S DHHS, Bethesda, Maryland 20892, USA
    J Chem Phys 137:074102. 2012
    ..Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response...
  10. pmc Long dynamics simulations of proteins using atomistic force fields and a continuum representation of solvent effects: calculation of structural and dynamic properties
    Xianfeng Li
    Department of Physiology and Biophysics, Weill Medical College, Cornell University, New York, New York, USA
    Proteins 60:464-84. 2005
    ....
  11. ncbi request reprint Molecular dynamics simulations of peptides and proteins with a continuum electrostatic model based on screened Coulomb potentials
    Sergio A Hassan
    Department of Physiology and Biophysics, Mount Sinai School of Medicine, New York, NY 10029, USA
    Proteins 51:109-25. 2003
    ..It is suggested that the present approach could form the basis for the development of a reliable and general continuum approach for use in molecular biology, and directions are outlined for attaining this long-term goal...
  12. ncbi request reprint A critical analysis of continuum electrostatics: the screened Coulomb potential--implicit solvent model and the study of the alanine dipeptide and discrimination of misfolded structures of proteins
    Sergio A Hassan
    Department of Physiology and Biophysics, Mount Sinai School of Medicine, New York, New York 10029 6574, USA
    Proteins 47:45-61. 2002
    ..In all cases the SCP--ISM discriminated well the native structures of the proteins, and the best-predicted structures were always near-native (cRMSD approximately 2 A)...
  13. ncbi request reprint Ab initio computational modeling of loops in G-protein-coupled receptors: lessons from the crystal structure of rhodopsin
    Ernest L Mehler
    Department of Physiology and Biophysics, Weill Medical College of Cornell University, New York, New York 10021, USA
    Proteins 64:673-90. 2006
    ..Because this problem will likely appear whenever parts of the structural information are missing, possible solutions are discussed...