Tjerk Pieter Straatsma

Affiliations: 
Scientific Computing Oak Ridge National Laboratory, Oak Ridge, TN, United States 
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"Tjerk Pieter Straatsma"
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https://research.rug.nl/en/publications/free-energy-evaluation-by-molecular-dynamics-simulations-analysis

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Parents

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Herman J.C. Berendsen grad student 1987 RUG
 (Free energy evaluation by molecular dynamics simulations. Analysis of a perturbation method and a thermodynamic integrationtechnique)
J. Andrew McCammon post-doc University of Houston
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Publications

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Aprà E, Bylaska EJ, de Jong WA, et al. (2020) NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102
Oliveira OV, Freitas LC, Straatsma TP, et al. (2009) Interaction between the CBM of Cel9A from Thermobifida fusca and cellulose fibers. Journal of Molecular Recognition : Jmr. 22: 38-45
Franca EF, Lins RD, Freitas LC, et al. (2008) Characterization of Chitin and Chitosan Molecular Structure in Aqueous Solution. Journal of Chemical Theory and Computation. 4: 2141-9
Lower BH, Lins RD, Oestreicher Z, et al. (2008) In vitro evolution of a peptide with a hematite binding motif that may constitute a natural metal-oxide binding archetype. Environmental Science & Technology. 42: 3821-7
Lins RD, Vorpagel ER, Guglielmi M, et al. (2008) Computer simulation of uranyl uptake by the rough lipopolysaccharide membrane of Pseudomonas aeruginosa. Biomacromolecules. 9: 29-35
Soares TA, Straatsma TP, Lins RD. (2008) Influence of the B-band O-antigen chain in the structure and electrostatics of the lipopolysaccharide membrane of Pseudomonas aeruginosa Journal of the Brazilian Chemical Society. 19: 312-320
Wong CF, Kua J, Zhang Y, et al. (2005) Molecular docking of balanol to dynamics snapshots of protein kinase A. Proteins. 61: 850-8
Soares TA, Lins RD, Straatsma TP, et al. (2002) Internal dynamics and ionization states of the macrophage migration inhibitory factor: comparison between wild-type and mutant forms. Biopolymers. 65: 313-23
Lins RD, Straatsma TP. (2001) Computer simulation of the rough lipopolysaccharide membrane of Pseudomonas aeruginosa. Biophysical Journal. 81: 1037-46
Straatsma TP, McCammon JA. (2001) Load balancing of molecular dynamics simulation with NWChem Ibm Systems Journal. 40: 328-341
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