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Journal of Computational Chemistry

Known as: J. Comp. Chem., J Comput Chem, J. Comput. Chem. 
The Journal of Computational Chemistry is a peer-reviewed scientific journal published since 1980 by John Wiley & Sons. It covers research… Expand
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Ab initio quantum chemistry methodsBioinformaticsCharles L. Brooks IIICheminformatics
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Computational chemistry

Papers overview

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2018
2018
INVESTIGATION OF PRODUCTION OUTPUT FOR IMPROVEMENT
Experimental determination and evaluation of ten (10) different production lines producing different brands and sizes of alcohol… Expand
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2014
2014
Low Resolution Face Recognition in Surveillance Systems
In surveillance systems, the captured facial images are often very small and different from the low-resolution images down… Expand
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Highly Cited
2008
Highly Cited
2008
Healing small-scale fisheries by facilitating complex socio-ecological systems
The current global fisheries crises have immense implications for the health and viability of animal populations, as well as the… Expand
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2005
2005
Junmei Wang, Romain M. Wolf, James W. Caldwell, Peter A. Kollman, and David A. Case, "Development and testing of a general amber force field" Journal of Computational Chemistry(2004) 25(9) 1157-1174
The original article to which this Erratum refers was published in Journal of Computational Chemistry (2004) 25(9) 1157–1174 
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Review
2001
Review
2001
Chemistry with ADF
We present the theoretical and technical foundations of the Amsterdam Density Functional (ADF) program with a survey of the… Expand
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Highly Cited
1998
Highly Cited
1998
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
A novel and robust automated docking method that predicts the bound conformations of flexible ligands to macromolecular targets… Expand
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1995
1995
Accurate Modeling of the Intramolecular Electrostaric Energy of Proteins
The (ϕ, ψ) energy surface of blocked alanine (N-acetyl–N′-methyl alanineamide) was calculated at the Hartree-Fock (HF)/6-31G… Expand
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1995
1995
Force Field Parameters for Sulfates and Sulfamates Based on Ab Initio Calculations: Extensions of AMBER and CHARMm Fields
Ab initio self-consistent field (SCF) Hartree-Fock calculations of sulfates ROSO3(−1) (R = Me, Et, i-Pr) and sulfamates RNHSO3(−1… Expand
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Highly Cited
1994
Highly Cited
1994
Derication of Class II Force Fields. I. Methology and Quantum Force Field for the Alkyl Functional Group and Alkane Molecules
A new method for deriving force fields for molecular simulations has been developed. It is based on the derivation and… Expand
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Highly Cited
1993
Highly Cited
1993
Prediction of peptide conformation by multicanonical algorithm: New approach to the multiple-minima problem
We apply a recently developed method, the multicanonical algorithm, to the problem of tertiary structure prediction of peptides… Expand
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