Halgren, T. A. Merck molecular force field. 1. Basis, form, scope, parametrization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. Home/Search Document Not in Database Summary Related Articles Check |
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Metastable Conformations via successive.. - Cordes, Weber.. (2002) (1 citation) (Correct)
....3 Numerical Results Parameter for simulation and analysis. We have performed HMCSimulations for small biomolecules. Results are presented for the uncharged form of the amino acid glycine and the tripeptide ala gly gly with charged termini. The molecules were parameterized by the MMFF force field [13]. The propagation of dynamics within the HMC simulation was performed with a timestep of 1.4 femtoseconds. The length of the MD trajectory was chosen randomly between 40 to 80 integration steps. 5 independent Markov chains were started in every subset of metastable conformations. Convergence of ....
T.A. Halgren. Merck molecular force field.i-v. J. Comp. Chem., 17(5&6):490--641, 1996.
Exploring Phase-Transfer Catalysis with Molecular.. -.. (2005) (Correct)
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Halgren, T. A. Merck molecular force field. 1. Basis, form, scope, parametrization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519.
Protein Fold Recognition Score Functions: Unusual.. - Ayers, Huber, Torda (1999) (Correct)
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Halgren TA. Merck molecular force field. 1. Basis, form, scope, parameterization, and performance or MMFF94. J Comput Chem 1996;17:490--519.
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