GMCT : A Monte Carlo simulation package for macromolecular receptors.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 8, p. 887, doi. 10.1002/jcc.22919
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 8
Results: 13
1
2
Voids and necks in liquid ammonia and their roles in diffusion of ions of varying size.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 8, p. 843, doi. 10.1002/jcc.22910
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- Publication type:
- Article
3
Chemically modified fullerene derivatives as photosensitizers in photodynamic therapy: A first-principles study.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 8, p. 861, doi. 10.1002/jcc.22922
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- Publication type:
- Article
4
Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 8, p. 817, doi. 10.1002/jcc.22880
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- Publication type:
- Article
5
Mixed monte carlo/molecular dynamics simulations in explicit solvent.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 8, p. 901, doi. 10.1002/jcc.22925
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- Publication type:
- Article
6
Evaluation of the electron momentum density of crystalline systems from ab initio linear combination of atomic orbitals calculations.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 8, p. 822, doi. 10.1002/jcc.22907
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- Publication type:
- Article
7
Potential of mean force of water-proton bath and molecular dynamic simulation of proteins at constant pH.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 8, p. 832, doi. 10.1002/jcc.22909
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- Publication type:
- Article
8
thermocalc - A poor man's approach to computational thermochemistry.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 8, p. 881, doi. 10.1002/jcc.22918
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- Publication type:
- Article
9
MoleculaRnetworks: An integrated graph theoretic and data mining tool to explore solvent organization in molecular simulation.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 8, p. 853, doi. 10.1002/jcc.22917
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- Publication type:
- Article
10
On the efficiency of VBSCF algorithms, a comment on 'An efficient algorithm for energy gradients and orbital optimization in valence bond theory'.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 8, p. 911, doi. 10.1002/jcc.22924
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- Publication type:
- Article
11
Hybrid particle-field molecular dynamics simulations: Parallelization and benchmarks.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 8, p. 868, doi. 10.1002/jcc.22883
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- Publication type:
- Article
12
Exploring biological electron transfer pathway dynamics with the Pathways Plugin for VMD.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 8, p. 906, doi. 10.1002/jcc.22927
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- Publication type:
- Article
13
Reply to comment on the paper 'An efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory'.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 8, p. 914, doi. 10.1002/jcc.22923
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- Publication type:
- Article