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    JCC
    1998
    60views more  JCC 1998»
    Automated selection of optimal Gaussian fits to arbitrary functions in electronic structure theory
    15 years 2 days ago
    Automated selection of optimal Gaussian fits to arbitrary functions in electronic structure theory
    Download  www.princeton.edu
    Claudine C. Tazartes, Christopher Radcliffe Anders...
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    JCC
    1998
    120views more  JCC 1998»
    Development of a parallel molecular dynamics code on SIMD computers: Algorithm for use of pair list criterion
    15 years 2 days ago
    Development of a parallel molecular dynamics code on SIMD computers: Algorithm for use of pair list criterion
    Download  matisse.chem.uniroma1.it
    Danilo Roccatano, R. Bizzarri, G. Chillemi, N. San...
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    JCC
    1998
    66views more  JCC 1998»
    Searching for saddle points of potential energy surfaces by following a reduced gradient
    15 years 2 days ago
    Searching for saddle points of potential energy surfaces by following a reduced gradient
    Download  www.math.uni-leipzig.de
    Wolfgang Quapp, Michael Hirsch, Olaf Imig, Dietmar...
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    63
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    JCC
    1998
    46views more  JCC 1998»
    Electrostatic model for infrared intensities in a spectroscopically determined molecular mechanics force field
    15 years 2 days ago
    Electrostatic model for infrared intensities in a spectroscopically determined molecular mechanics force field
    Download  deepblue.lib.umich.edu
    Kim Palmö, Samuel Krimm
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    JCC
    1998
    42views more  JCC 1998»
    Free energy calculations in globular proteins: Methods to reduce errors
    15 years 2 days ago
    Free energy calculations in globular proteins: Methods to reduce errors
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    Alfredo Di Nola, Axel T. Brünger
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    JCC
    1998
    59views more  JCC 1998»
    Calculation of solvation free energy using RISM theory for peptide in salt solution
    15 years 2 days ago
    Calculation of solvation free energy using RISM theory for peptide in salt solution
    Download  www.jcbi.ru
    Masahiro Kinoshita, Yuko Okamoto, Fumio Hirata
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    JCC
    1998
    46views more  JCC 1998»
    Optimizing efficiency of perturbative Monte Carlo method
    15 years 2 days ago
    Optimizing efficiency of perturbative Monte Carlo method
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    Tom J. Evans, Thanh N. Truong
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    JCC
    1998
    45views more  JCC 1998»
    Approach to regiochemistry using local softness in 1, 3-dipolar cycloadditions
    15 years 2 days ago
    Approach to regiochemistry using local softness in 1, 3-dipolar cycloadditions
    Download  www.quantchem.kuleuven.ac.be
    Asit K. Chandra, Minh Tho Nguyen
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    JCC
    1998
    57views more  JCC 1998»
    Performance of parallel TURBOMOLE for density functional calculations
    15 years 2 days ago
    Performance of parallel TURBOMOLE for density functional calculations
    Download  www.public.iastate.edu
    Malte Von Arnim, Reinhart Ahlrichs
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    JCC
    1998
    71views more  JCC 1998»
    Docking small ligands in flexible binding sites
    15 years 2 days ago
    Docking small ligands in flexible binding sites
    Download  www.biochem-caflisch.unizh.ch
    : A novel procedure for docking ligands in a flexible binding site is presented. It relies on conjugate gradient minimization, during which nonbonded interactions are gradually swi...
    Joannis Apostolakis, Andreas Plückthun, Amede...
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