Calculating the free energy of transfer of small solutes into a model lipid membrane: Comparison between metadynamics and umbrella sampling

Journal of Chemical Physics

Volumn 143, Issue 14, 2015, Pages

  Bochicchio, Davide ^a   Panizon, Emanuele ^a   Ferrando, Riccardo ^a   Monticelli, Luca ^b   Rossi, Giulia ^a  

^a UNIVERSITY OF GENOA   (Italy)

^b INSTITUT DE BIOLOGIE ET CHIMIE DES PROTÉINES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; OLIGOMERS; POLYPROPYLENES; SAMPLING; UNCERTAINTY ANALYSIS;

BIOMOLECULAR SYSTEM; COMPUTATIONAL ALGORITHM; FREE ENERGY LANDSCAPE; METADYNAMICS SIMULATIONS; OPTIMIZED PARAMETER; PHOSPHATIDYLCHOLINE; STATISTICAL ERRORS; STATISTICAL UNCERTAINTY;

FREE ENERGY;

PHOSPHATIDYLCHOLINE; POLYETHYLENE; POLYPROPYLENE;

ALGORITHM; CHEMISTRY; COMPARATIVE STUDY; MOLECULAR DYNAMICS;

ALGORITHMS; MOLECULAR DYNAMICS SIMULATION; PHOSPHATIDYLCHOLINES; POLYETHYLENE; POLYPROPYLENES;

EID: 84944215246     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4932159     Document Type: Article

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42. See supplementary material at http://dx.doi.org/10.1063/1.4932159 E-JCPSA6-143-021538 for a detailed description of the US and MT parameter optimization procedure (Figures S1 and S2) and for a comparison between the performances of the standard MT algorithm vs. the well-tempered MT (Figure S3).