Registering the Amica electronic structure code in the Extensible Computational Chemistry Environment.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 3, p. 214, doi. 10.1002/jcc.20152
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2005 AND VI 26 AND IP 3
Results: 10
1
2
Development of a multipoint model for sulfur in proteins: A new parametrization scheme to reproduce high-level ab initio interaction energies.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 3, p. 283, doi. 10.1002/jcc.20163
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- Publication type:
- Article
3
Method for computing protein binding affinity.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 3, p. 243, doi. 10.1002/jcc.20167
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- Publication type:
- Article
4
A free energy calculation study of the effect of H→F substitution on binding affinity in ligand-antibody interactions.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 3, p. 272, doi. 10.1002/jcc.20162
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- Publication type:
- Article
5
OOPSE: An object-oriented parallel simulation engine for molecular dynamics.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 3, p. 252, doi. 10.1002/jcc.20161
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- Publication type:
- Article
6
Ab initio crystal structure prediction-I. Rigid molecules.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 3, p. 304, doi. 10.1002/jcc.20165
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- Publication type:
- Article
7
Simulations of the active transport of a neutral solute based on a kinase-channel-phosphatase topology.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 3, p. 201, doi. 10.1002/jcc.20160
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- Publication type:
- Article
8
Study of electronic spectra of free-base porphin and Mg-porphin: Comprehensive comparison of variety of ab initio, DFT, and semiempirical methods.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 3, p. 294, doi. 10.1002/jcc.20164
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- Publication type:
- Article
9
Electronic structure and stability of Al<sub>n</sub>P<sub>n</sub> ( n = 2-4) clusters.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 3, p. 226, doi. 10.1002/jcc.20146
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- Publication type:
- Article
10
Theoretical calculations of homoconjugation equilibrium constants in systems modeling acid-base interactions in side chains of biomolecules using the potential of mean force.
- Published in:
- Journal of Computational Chemistry, 2005, v. 26, n. 3, p. 235, doi. 10.1002/jcc.20166
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- Publication type:
- Article