Development of a group contribution method for estimating free energy of peptides in a dodecane-water system via molecular dynamic simulations
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[1] Michiel Sprik,et al. Molecular dynamics simulation of an aqueous sodium octanoate micelle using polarizable surfactant molecules , 1993 .
[2] O. Alvarez,et al. Escherichia coli’s OmpA as Biosurfactant for Cosmetic Industry: Stability Analysis and Experimental Validation Based on Molecular Simulations , 2014 .
[3] W. Ding,et al. Enthalpy-entropy compensation of ionic liquid-type Gemini imidazolium surfactants in aqueous solutions: a free energy perturbation study. , 2011, Journal of colloid and interface science.
[4] Conrad C. Huang,et al. UCSF Chimera—A visualization system for exploratory research and analysis , 2004, J. Comput. Chem..
[5] R. Walser. Molecular dynamics simulations: solvent properties and solvent effects on proteins , 2001 .
[6] J. Kirkwood. Statistical Mechanics of Fluid Mixtures , 1935 .
[7] L. Kostiuk,et al. Effect of cut-off distance used in molecular dynamics simulations on fluid properties , 2010 .
[8] A. C. Oliveira,et al. Method of contribution of groups to estimate thermodynamic properties of components of biodiesel formation in liquid phase , 2012 .
[9] W. Ding,et al. Thermodynamic properties of micellization of Sulfobetaine-type Zwitterionic Gemini Surfactants in aqueous solutions--a free energy perturbation study. , 2012, Journal of colloid and interface science.
[10] Levon H. Arsenyan,et al. Molecular dynamics simulations of branched polyethyleneimine in water-in-heptanol micelles stabilized by zwitterionic surfactants , 2015 .
[11] Eduardo J. Gudiña,et al. Potential therapeutic applications of biosurfactants. , 2013, Trends in pharmacological sciences.
[12] Yang Zhang,et al. The I-TASSER Suite: protein structure and function prediction , 2014, Nature Methods.
[13] K Schulten,et al. VMD: visual molecular dynamics. , 1996, Journal of molecular graphics.
[14] M. B. S. Donio,et al. Isolation and characterization of halophilic Bacillus sp. BS3 able to produce pharmacologically important biosurfactants. , 2013, Asian Pacific journal of tropical medicine.
[15] V. Rosilio,et al. Molecular dynamics simulation of a mixed lipid emulsion model: Influence of the triglycerides on interfacial phospholipid organization , 2009 .
[16] P. Somasundaran,et al. Production and characterization of microbial biosurfactants for potential use in oil-spill remediation. , 2014, Enzyme and microbial technology.
[17] L. Achenie,et al. Peptides design based on transmembrane Escherichia coli's OmpA protein through molecular dynamics simulations in water-dodecane interfaces. , 2016, Journal of molecular graphics & modelling.
[18] Rajeev K Sukumaran,et al. Crude oil biodegradation aided by biosurfactants from Pseudozyma sp. NII 08165 or its culture broth. , 2015, Bioresource technology.
[19] G J Williams,et al. The Protein Data Bank: a computer-based archival file for macromolecular structures. , 1978, Archives of biochemistry and biophysics.
[20] H. Berendsen,et al. A LEAP-FROG ALGORITHM FOR STOCHASTIC DYNAMICS , 1988 .
[21] Peter M. Kasson,et al. GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit , 2013, Bioinform..
[22] M. Mavrovouniotis. Estimation of standard Gibbs energy changes of biotransformations. , 1991, The Journal of biological chemistry.
[23] Matthew D. Jankowski,et al. Group contribution method for thermodynamic analysis of complex metabolic networks. , 2008, Biophysical journal.
[24] T. Straatsma,et al. THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS , 1987 .
[25] Charles H. Bennett,et al. Efficient estimation of free energy differences from Monte Carlo data , 1976 .