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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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12 relations
Ab initio quantum chemistry methodsBioinformaticsCharles L. Brooks IIICheminformatics
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Computational chemistry

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
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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Highly Cited
2005
Highly Cited
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 
Highly Cited
2001
Highly Cited
2001
Solvent models for protein–ligand binding: Comparison of implicit solvent poisson and surface generalized born models with explicit solvent simulations
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
Application of the multimolecule and multiconformational RESP methodology to biopolymers: Charge derivation for DNA, RNA, and proteins
We present the derivation of charges of ribo‐ and deoxynucleosides, nucleotides, and peptide fragments using electrostatic… Expand
Highly Cited
1995
Highly Cited
1995
Accurate modeling of the intramolecular electrostatic 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
Highly Cited
1995
Highly Cited
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 ROSO3(−1) (R = Me, Et, i‐Pr) and sulfamates RNHSO3… Expand
Highly Cited
1994
Highly Cited
1994
Derivation of class II force fields. I. Methodology 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
Highly Cited
1994
Highly Cited
1994
A truncated Newton minimizer adapted for CHARMM and biomolecular applications
We report the adaptation of the truncated Newton minimization package TNPACK for CHARMM and biomolecular energy minimization… Expand
1994
1994
New approach to the semiempirical calculation of atomic charges for polypeptides and large molecular systems
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
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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