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    JCC
    2002
    94views more  JCC 2002»
    Modern protein force fields behave comparably in molecular dynamics simulations
    13 years 11 months ago
    Modern protein force fields behave comparably in molecular dynamics simulations
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    : Several molecular dynamics simulations were performed on three proteins--bovine apo-calbindin D9K, human interleukin-4 R88Q mutant, and domain IIA of bacillus subtilis glucose pe...
    Daniel J. Price, Charles L. Brooks III
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    JCC
    2002
    127views more  JCC 2002»
    Effective Born radii in the generalized Born approximation: The importance of being perfect
    13 years 11 months ago
    Effective Born radii in the generalized Born approximation: The importance of being perfect
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    : Generalized Born (GB) models provide, for many applications, an accurate and computationally facile estimate of the electrostatic contribution to aqueous solvation. The GB models...
    Alexey Onufriev, David A. Case, Donald Bashford
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    JCC
    2002
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    Maximum feasibility guideline in the design and analysis of protein folding potentials
    13 years 11 months ago
    Maximum feasibility guideline in the design and analysis of protein folding potentials
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    Jaroslaw Meller, Michael Wagner, Ron Elber
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    JCC
    2002
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    Polymer collapse, protein folding, and the percolation threshold
    13 years 11 months ago
    Polymer collapse, protein folding, and the percolation threshold
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    Hagai Meirovitch
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    JCC
    2002
    67views more  JCC 2002»
    Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions
    13 years 11 months ago
    Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions
    Download  ccl.scc.kyushu-u.ac.jp
    : The quasi-degenerate perturbation theory (QDPT) with complete active space (CAS) self-consistent field (SCF) reference functions is extended to the general multiconfiguration (MC...
    Haruyuki Nakano, Ryuma Uchiyama, Kimihiko Hirao
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    JCC
    2002
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    Distance and exposure dependent effective dielectric function
    13 years 11 months ago
    Distance and exposure dependent effective dielectric function
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    : In an effort to develop a dielectric screening function for molecular dynamics simulations of biomolecules in implicit solvent, effective dielectric constants (Deff) for a large ...
    Buddhadeb Mallik, Artëm Masunov, Themis Lazar...
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    JCC
    2002
    101views more  JCC 2002»
    Parameterization of OPLS-AA force field for the conformational analysis of macrocyclic polyketides
    13 years 11 months ago
    Parameterization of OPLS-AA force field for the conformational analysis of macrocyclic polyketides
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    : The parameters for the OPLS
    Kalju Kahn, Thomas C. Bruice
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    JCC
    2002
    62views more  JCC 2002»
    Accompanying coordinate expansion formulas derived with the solid harmonic gradient
    13 years 11 months ago
    Accompanying coordinate expansion formulas derived with the solid harmonic gradient
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    Kazuhiro Ishida
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    JCC
    2002
    72views more  JCC 2002»
    Spectral density calculation by using the Chebyshev expansion
    13 years 11 months ago
    Spectral density calculation by using the Chebyshev expansion
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    Tsutomu Ikegami, Suehiro Iwata
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    JCC
    2002
    74views more  JCC 2002»
    Improved RGF method to find saddle points
    13 years 11 months ago
    Improved RGF method to find saddle points
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    : The predictor-corrector method for following a reduced gradient (RGF) to determine saddle points [Quapp, W. et al., J Comput Chem 1998, 19, 1087] is further accelerated by a modi...
    Michael Hirsch, Wolfgang Quapp
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