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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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Highly Cited
2008
Highly Cited
2008
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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Highly Cited
2005
Highly Cited
2005
The original article to which this Erratum refers was published in Journal of Computational Chemistry (2004) 25(9) 1157–1174 
Highly Cited
2001
Highly Cited
2001
Solvent effects play a crucial role in mediating the interactions between proteins and their ligands. Implicit solvent models… Expand
Highly Cited
1995
Highly Cited
1995
We present the derivation of charges of ribo‐ and deoxynucleosides, nucleotides, and peptide fragments using electrostatic… Expand
Highly Cited
1995
Highly Cited
1995
The (ϕ, ψ) energy surface of blocked alanine (N‐acetyl–N′‐methyl alanineamide) was calculated at the Hartree‐Fock (HF)/6‐31G… Expand
Highly Cited
1995
Highly Cited
1995
Ab initio self‐consistent field (SCF) Hartree‐Fock calculations of sulfates ROSO3(−1) (R = Me, Et, i‐Pr) and sulfamates RNHSO3… Expand
Highly Cited
1994
Highly Cited
1994
A new method for deriving force fields for molecular simulations has been developed. It is based on the derivation and… Expand
Highly Cited
1994
Highly Cited
1994
We report the adaptation of the truncated Newton minimization package TNPACK for CHARMM and biomolecular energy minimization… Expand
1994
1994
Starting from the bond polarization theory (BPT), a new semiempirical method for the calculation of net atomic charges is… Expand
Highly Cited
1993
Highly Cited
1993
We apply a recently developed method, the multicanonical algorithm, to the problem of tertiary structure prediction of peptides… Expand