3 @string{IJBMM = "International Journal of Biological Macromolecules"}
4 @string{SCI = "Science"}
8 @string{Drexel = "Drexel University"}
12 @string{DrexelPhysics = "Department of Physics, Drexel University, 3141
13 Chestnut Street, Philadelphia, PA 19104, USA."}
17 @string{WKing = "King, W.~Trevor"}
19 @string{JFernandez = "Fernandez, Julio M."}
20 @string{HEGaub = "Gaub, Hermann E."}
21 @string{MGautel = "Gautel, Mathias"}
22 @string{TGuy = "Guy, Tommy"}
23 @string{CKoch = "Koch, Christina"}
24 @string{FOesterhelt = "Oesterhelt, Filipp"}
25 @string{MRief = "Rief, Matthias"}
26 @string{TSibley = "Sibley, Thomas"}
27 @string{MSu = "Su, Meihong"}
28 @string{GYang = "Yang, Guoliang"}
34 title = "Open source single molecule force spectroscopy",
38 address = DrexelPhysics,
39 url = "http://hdl.handle.net/1860/4188",
40 eprint = "https://idea.library.drexel.edu/islandora/object/idea%3A4188/datastream/OBJ/download/Open_source_single_molecule_force_spectroscopy.pdf",
41 keywords = "Physics; Molecular spectroscopy; Biophysics",
42 abstract = "Single molecule force spectroscopy (SMFS) experiments
43 provide an experimental benchmark for testing simulated and
44 theoretical predictions of protein unfolding behavior.
45 Despite it use since 1997\citep{rief97a}, the labs currently
46 engaged in SMFS use in-house software and procedures for
47 critical tasks such as cantilever calibration and Monte Carlo
48 unfolding simulation. Besides wasting developer time
49 producing and maintaining redundant implementations, the lack
50 of transparency makes it more difficult to share data and
51 techniques between labs, which slows progress. In some cases
52 it can also lead to ambiguity as to which of several similar
53 approaches, correction factors, etc.\ were used in a
57 In this thesis, I introduce an SMFS sofware suite for
58 cantilever calibration
59 (\href{https://pypi.python.org/pypi/calibcant/}{calibcant}),
61 (\href{https://pypi.python.org/pypi/unfold-protein}{unfold-protein}),
62 analysis (\href{https://pypi.python.org/pypi/Hooke}{Hooke}),
64 (\href{http://blog.tremily.us/posts/sawsim/}{sawsim}) in the
65 context of velocity clamp unfolding of I27 octomers in buffers
66 with varying concentrations of \CaCl\textsubscript{2}. All of
67 the tools are licensed under open source licenses, which
68 allows SMFS researchers to centralize future development.
69 Where possible, care has been taken to keep these packages
70 operating system (OS) agnostic. The experiment logic in
71 unfold-protein and calibcant is still nominally OS agnostic,
72 but those packages depend on
73 \href{https://pypi.python.org/pypi/pyafm}{more fundamental
74 packages} that control the physical hardware in use. At the
75 bottom of the physical-interface stack are the
76 \href{http://www.comedi.org/}{Comedi} drivers from the Linux
77 kernel. Users running other operating systems should be able
78 to swap in analogous low level physical-interface packages if
79 Linux is not an option.",
83 author = WKing #" and "# MSu #" and "# GYang,
84 title = "{M}onte {C}arlo simulation of mechanical unfolding of proteins
85 based on a simple two-state model",
89 address = DrexelPhysics,
95 alternative_issn = "1879-0003",
96 doi = "10.1016/j.ijbiomac.2009.12.001",
97 url = "http://www.sciencedirect.com/science/article/B6T7J-
98 4XWMND2-1/2/7ef768562b4157fc201d450553e5de5e",
100 keywords = "Atomic force microscopy;Mechanical unfolding;Monte Carlo
101 simulation;Worm-like chain;Single molecule methods",
102 abstract = "Single molecule methods are becoming routine biophysical
103 techniques for studying biological macromolecules. In mechanical
104 unfolding of proteins, an externally applied force is used to induce
105 the unfolding of individual protein molecules. Such experiments have
106 revealed novel information that has significantly enhanced our
107 understanding of the function and folding mechanisms of several types
108 of proteins. To obtain information on the unfolding kinetics and the
109 free energy landscape of the protein molecule from mechanical unfolding
110 data, a Monte Carlo simulation based on a simple two-state kinetic
111 model is often used. In this paper, we provide a detailed description
112 of the procedure to perform such simulations and discuss the
113 approximations and assumptions involved. We show that the appearance of
114 the force versus extension curves from mechanical unfolding of proteins
115 is affected by a variety of experimental parameters, such as the length
116 of the protein polymer and the force constant of the cantilever. We
117 also analyze the errors associated with different methods of data
118 pooling and present a quantitative measure of how well the simulation
119 results fit experimental data. These findings will be helpful in
120 experimental design, artifact identification, and data analysis for
121 single molecule studies of various proteins using the mechanical
127 @unpublished{ 2015-04-uw,
128 title= {Databases and and {SQL}},
129 author = TSibley #" and "# WKing,
132 note= {Software Carpentry workshop, University of Washington},
133 address = {University of Washington},
135 % Message-ID: <54D3F261.7040808 at uw.edu>
137 @unpublished{ 2014-03-uw,
138 title= {Bash, {P}ython, and {SQL}},
139 author = TGuy #" and "# WKing #" and "# CKoch,
142 note= {Software Carpentry workshop, University of Washington},
143 address = {University of Washington},
145 % Message-ID: <20140226041514.GE13371 at odin.tremily.us>
147 @unpublished{ 2013-05-thesis,
148 title= {Open source single molecule force spectroscopy},
153 note= {Thesis defense, Drexel University},
154 address = {Drexel University},
155 url = {http://blog.tremily.us/posts/Thesis/talk/},
158 @unpublished{ 2013-01-columbia,
159 title= {Collaborative version control with {G}it},
163 note= {Software Carpentry workshop, Columbia University},
164 address = {Columbia University},
167 @unpublished{ 2009-10-life-cycles,
168 title= {Software life-cycles and alphabet soup},
172 note= {Drexel Physics Graduate Student Association},
173 address = {Drexel University}
176 @unpublished{ 2008-06-locks,
177 title= {Manipulating combination locks \& Ray tracing with polarization},
181 note= {Drexel Physics Graduate Student Association},
182 address = {Drexel University}
185 @unpublished{ 2006-05-quantum-computing,
186 title= {Quantum Computing},
189 note= {Rochester Solid State final},
190 address = {University of Rochester}
196 @unpublished{ 2013-04-swc,
197 title= {Teaching Software Carpentry: Better Science through Science},
201 note= {Drexel CoAS Research Day},
202 address = {Philadelphia, Pennsylvania},
205 @unpublished{ 2012-04-calibcant,
206 title= {Thermally calibrating {AFM} cantilever spring constants},
210 note= {Drexel CoAS Research Day},
211 address = {Philadelphia, Pennsylvania},
214 @unpublished{ 2011-04-saswsim,
215 title= {Flexible parallel simulations and packaging},
219 note= {Drexel CoAS Research Day},
220 address = {Philadelphia, Pennsylvania},
223 @unpublished{ 2010-04-open-source,
224 title= {Open source software in experimental protein unfolding},
228 note= {Drexel CoAS Research Day},
229 address = {Philadelphia, Pennsylvania},
232 @unpublished{ 2009-03-roughness,
233 title= {Experimental Estimation of the Free Energy Landscape
234 Roughness of Protein Molecules},
238 note= {Biophysical Society Annual Meeting},
239 address = {Philadelphia, Pennsylvania},
242 @unpublished{ 2008-04-sawsim,
243 title= {Simulated mechanical unfolding of single proteins},
247 note= {Drexel CoAS Research Day},
248 address = {Philadelphia, Pennsylvania},
251 @unpublished{ 2008-02-stiffness,
252 title= {Effects of Cantilever Stiffness on Unfolding Force in AFM
257 note= {Biophysical Society Annual Meeting},
258 address = {Long Beach, California},
264 author = MRief #" and "# MGautel #" and "# FOesterhelt #" and "# JFernandez
266 title = "Reversible Unfolding of Individual Titin Immunoglobulin Domains by
272 pages = "1109--1112",
273 doi = "10.1126/science.276.5315.1109",
274 eprint = "http://www.sciencemag.org/cgi/reprint/276/5315/1109.pdf",
275 url = "http://www.sciencemag.org/cgi/content/abstract/276/5315/1109",
276 note = "Seminal paper for force spectroscopy on Titin.",