Resultats de la cerca - Alexander D. MacKerell

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  1. 1
    Empirical force fields for biological macromolecules: Overview and issues

    Empirical force fields for biological macromolecules: Overview and issues per Alexander D. MacKerell

    Publicat 2004
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  2. 2
    Intrinsic Conformational Properties of Deoxyribonucleosides: Implicated Role for Cytosine in the Equilibrium Among the A, B, and Z Forms of DNA

    Intrinsic Conformational Properties of Deoxyribonucleosides: Implicated Role for Cytosine in the Equilibrium Among the A, B, and Z Forms of DNA per Nicolas Foloppe, Alexander D. MacKerell

    Publicat 1999
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  3. 3
    All‐atom polarizable force field for DNA based on the classical drude oscillator model

    All‐atom polarizable force field for DNA based on the classical drude oscillator model per Alexey Savelyev, Alexander D. MacKerell

    Publicat 2014
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  4. 4
    Differential Impact of the Monovalent Ions Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, and Rb<sup>+</sup> on DNA Conformational Properties

    Differential Impact of the Monovalent Ions Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, and Rb<sup>+</sup> on DNA Conformational Properties per Alexey Savelyev, Alexander D. MacKerell

    Publicat 2014
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  5. 5
    Influence of Solvent and Intramolecular Hydrogen Bonding on the Conformational Properties of O-Linked Glycopeptides

    Influence of Solvent and Intramolecular Hydrogen Bonding on the Conformational Properties of O-Linked Glycopeptides per Sairam S. Mallajosyula, Alexander D. MacKerell

    Publicat 2011
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  6. 6
    Computational Fragment-Based Binding Site Identification by Ligand Competitive Saturation

    Computational Fragment-Based Binding Site Identification by Ligand Competitive Saturation per Olgun Guvench, Alexander D. MacKerell

    Publicat 2009
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  7. 7
    Automated conformational energy fitting for force-field development

    Automated conformational energy fitting for force-field development per Olgun Guvench, Alexander D. MacKerell

    Publicat 2008
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  8. 8
    Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing

    Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing per Kenno Vanommeslaeghe, Alexander D. MacKerell

    Publicat 2012
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  9. 9
    Induction of Peptide Bond Dipoles Drives Cooperative Helix Formation in the (AAQAA)3 Peptide

    Induction of Peptide Bond Dipoles Drives Cooperative Helix Formation in the (AAQAA)3 Peptide per Jing Huang, Alexander D. MacKerell

    Publicat 2014
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  10. 10
    CHARMM additive and polarizable force fields for biophysics and computer-aided drug design

    CHARMM additive and polarizable force fields for biophysics and computer-aided drug design per Kenno Vanommeslaeghe, Alexander D. MacKerell

    Publicat 2014
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  11. 11
    Molecular dynamics simulations of nucleic acid–protein complexes

    Molecular dynamics simulations of nucleic acid–protein complexes per Alexander D. MacKerell, Lennart Nilsson

    Publicat 2008
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  12. 12
    CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data

    CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data per Jing Huang, Alexander D. MacKerell

    Publicat 2013
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  13. 13
    Conformational Sampling of Oligosaccharides Using Hamiltonian Replica Exchange with Two-Dimensional Dihedral Biasing Potentials and the Weighted Histogram Analysis Method (WHAM)

    Conformational Sampling of Oligosaccharides Using Hamiltonian Replica Exchange with Two-Dimensional Dihedral Biasing Potentials and the Weighted Histogram Analysis Method (WHAM) per Mingjun Yang, Alexander D. MacKerell

    Publicat 2015
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  14. 14
    Force field development and simulations of intrinsically disordered proteins

    Force field development and simulations of intrinsically disordered proteins per Jing Huang, Alexander D. MacKerell

    Publicat 2017
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  15. 15
    Role of the Adenine Ligand on the Stabilization of the Secondary and Tertiary Interactions in the Adenine Riboswitch

    Role of the Adenine Ligand on the Stabilization of the Secondary and Tertiary Interactions in the Adenine Riboswitch per U. Deva Priyakumar, Alexander D. MacKerell

    Publicat 2009
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  16. 16
    Development of the CHARMM Force Field for Lipids

    Development of the CHARMM Force Field for Lipids per Richard W. Pastor, Alexander D. MacKerell

    Publicat 2011
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  17. 17
    An Improved Empirical Potential Energy Function for Molecular Simulations of Phospholipids

    An Improved Empirical Potential Energy Function for Molecular Simulations of Phospholipids per Scott E. Feller, Alexander D. MacKerell

    Publicat 2000
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  18. 18
    Polarizable Force Field for DNA Based on the Classical Drude Oscillator: II. Microsecond Molecular Dynamics Simulations of Duplex DNA

    Polarizable Force Field for DNA Based on the Classical Drude Oscillator: II. Microsecond Molecular Dynamics Simulations of Duplex DNA per Justin A. Lemkul, Alexander D. MacKerell

    Publicat 2017
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  19. 19
    Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational Energetics

    Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational Energetics per Justin A. Lemkul, Alexander D. MacKerell

    Publicat 2017
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  20. 20
    Polarizable force field for RNA based on the classical drude oscillator

    Polarizable force field for RNA based on the classical drude oscillator per Justin A. Lemkul, Alexander D. MacKerell

    Publicat 2018
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