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    JCC
    2008
    122views more  JCC 2008»
    Asynchronous replica exchange for molecular simulations
    13 years 11 months ago
    Asynchronous replica exchange for molecular simulations
    Download  hpcp.rutgers.edu
    : An asynchronous implementation of the replica exchange method that addresses some of the limitations of conventional synchronous replica exchange implementations is presented. In...
    Emilio Gallicchio, Ronald M. Levy, Manish Parashar
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    JCC
    2008
    99views more  JCC 2008»
    Assessment of programs for ligand binding affinity prediction
    13 years 11 months ago
    Assessment of programs for ligand binding affinity prediction
    Download  cssb.biology.gatech.edu
    : The prediction of the binding free energy between a ligand and a protein is an important component in the virtual screening and lead optimization of ligands for drug discovery. T...
    Ryangguk Kim, Jeffrey Skolnick
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    JCC
    2008
    74views more  JCC 2008»
    A study on orientation and absorption spectrum of interfacial molecules by using continuum model
    13 years 12 months ago
    A study on orientation and absorption spectrum of interfacial molecules by using continuum model
    Download  ccg.scu.edu.cn
    Abstract: In this work, a numerical procedure based on the continuum model is developed and applied to the solvation energy for ground state and the spectral shift against the posi...
    Jian-Yi Ma, Jing-Bo Wang, Xiang-Yuan Li, Yao Huang...
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    JCC
    2006
    69views more  JCC 2006»
    Dramatic performance enhancements for the FASTER optimization algorithm
    14 years 12 days ago
    Dramatic performance enhancements for the FASTER optimization algorithm
    Download  www.mayo.caltech.edu
    : FASTER is a combinatorial optimization algorithm useful for finding low-energy side-chain configurations in side-chain placement and protein design calculations. We present two s...
    Benjamin D. Allen, Stephen L. Mayo
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    JCC
    2006
    56views more  JCC 2006»
    A comparative theoretical study of dipeptide solvation in water
    14 years 12 days ago
    A comparative theoretical study of dipeptide solvation in water
    Download  www.theochem.kth.se
    : Molecular dynamics studies have been performed on the zwitterionic form of the dipeptide glycine
    Håkan W. Hugosson, Alessandro Laio, Patrick ...
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    JCC
    2006
    78views more  JCC 2006»
    Software news and updates carma: A molecular dynamics analysis program
    14 years 12 days ago
    Software news and updates carma: A molecular dynamics analysis program
    Download  utopia.duth.gr
    : A computer program has been developed to aid the analysis of molecular dynamics trajectories. The program is tuned for macromolecular large-scale problems and supports features s...
    Nicholas M. Glykos
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    JCC
    2006
    68views more  JCC 2006»
    Relativistic correlating basis sets for lanthanide atoms from Ce to Lu
    14 years 12 days ago
    Relativistic correlating basis sets for lanthanide atoms from Ce to Lu
    Download  www.jst.go.jp
    Masahiro Sekiya, Takeshi Noro, Eisaku Miyoshi, You...
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    JCC
    2006
    58views more  JCC 2006»
    On the reversible O2 binding of the Fe-porphyrin complex
    14 years 12 days ago
    On the reversible O2 binding of the Fe-porphyrin complex
    Download  www.qcri.or.jp
    : Electronic mechanism of the reversible O2 binding by heme was studied by using Density Functional Theory calculations. The ground state of oxyheme was calculated to be open singl...
    Hiroyuki Nakashima, Jun-Ya Hasegawa, Hiroshi Nakat...
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    JCC
    2006
    52views more  JCC 2006»
    Transition metal-boron complexes BnM: From bowls (n = 8-14) to tires (n = 14)
    14 years 12 days ago
    Transition metal-boron complexes BnM: From bowls (n = 8-14) to tires (n = 14)
    Download  202.207.136.10
    Si-Dian Li, Chang-Qing Miao, Jin-Chang Guo, Guang-...
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    JCC
    2006
    70views more  JCC 2006»
    SG-0: A small standard grid for DFT quadrature on large systems
    14 years 12 days ago
    SG-0: A small standard grid for DFT quadrature on large systems
    Download  rsc.anu.edu.au
    : We report the development of a new standard quadrature grid for DFT calculations. Standard Grid 0 (SG-0) is designed to be approximately half as large as, and to provide approxim...
    Siu-Hung Chien, Peter M. W. Gill
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