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Assessment of the sampling performance of multiple-copy dynamics versus a unique trajectory

Autor
Perez, J.; Tomas, M.; Rubio, J.
Tipus d'activitat
Article en revista
Revista
Journal of chemical information and computer sciences
Data de publicació
2016-10-01
Volum
56
Número
10
Pàgina inicial
1950
Pàgina final
1962
DOI
https://doi.org/10.1021/acs.jcim.6b00347 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/100412 Obrir en finestra nova
URL
http://pubs.acs.org/doi/abs/10.1021/acs.jcim.6b00347 Obrir en finestra nova
Resum
The goal of the present study is to ascertain the differential performance of a long molecular dynamics trajectory versus several shorter ones starting from different points in the phase space and covering the same sampling time. For this purpose we have selected the 16-mer peptide Bak16BH3 as model of study and carried out several samplings in explicit solvent. Samplings include a 8 us trajectory (sampling S1); two 4 us (sampling S2); four 2 us (sampling S3); eight 1 =s (sampling S4); sixteen 0...
Citació
Perez, J., Tomas, M., Rubio, J. Assessment of the sampling performance of multiple-copy dynamics versus a unique trajectory. "Journal of chemical information and computer sciences", 1 Octubre 2016, vol. 56, núm. 10, p. 1950-1962.
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
GBMI - Grup de Biotecnologia Molecular i Industrial

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