-
Notifications
You must be signed in to change notification settings - Fork 0
/
intro.html
160 lines (140 loc) · 8.05 KB
/
intro.html
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
<!DOCTYPE HTML>
<!--
Spectral by HTML5 UP
html5up.net | @ajlkn
Free for personal and commercial use under the CCA 3.0 license (html5up.net/license)
-->
<html>
<head>
<title>NMR TITAN | Introduction</title>
<meta charset="utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1, user-scalable=no" />
<link rel="stylesheet" href="assets/css/main.css" />
<noscript><link rel="stylesheet" href="assets/css/noscript.css" /></noscript>
</head>
<body class="is-preload">
<!-- Page Wrapper -->
<div id="page-wrapper">
<!-- Header -->
<header id="header">
<h1><a href="index.html">NMR TITAN</a></h1>
<nav id="nav">
<ul>
<li class="special">
<a href="#menu" class="menuToggle"><span>Menu</span></a>
<div id="menu">
<ul>
<li><a href="index.html"><i class="icon solid fa-home"></i> Home</a></li>
<li><a href="index.html#news"><i class="icon solid fa-newspaper"></i> News</a></li>
<li><a href="intro.html"><i class="icon solid fa-door-open"></i> Introduction</a></li>
<li><a href="download.html"><i class="icon solid fa-download"></i> Download</a></li>
<li><a href="citing.html"><i class="icon solid fa-book-open"></i> Citing</a></li>
<li><a href="documentation.html"><i class="icon solid fa-book"></i> Documentation</a></li>
<!-- <li><a href="theory.html"><i class="icon solid fa-square-root-variable"></i> Theory</a></li> -->
<li><a href="tutorials.html"><i class="icon solid fa-person-chalkboard"></i> Tutorials</a></li>
<!-- <li><a href="casestudies.html"><i class="icon solid fa-images"></i> Case Studies</a></li> -->
<li><a href="faq.html"><i class="icon solid fa-circle-question"></i> FAQs</a></li>
<li><a href="contact.html"><i class="icon solid fa-envelope"></i> Contact</a></li>
<li><a href="https://waudbylab.org"><i class="icon solid fa-flask"></i> Waudby Group</a></li>
</ul>
</div>
</li>
</ul>
</nav>
</header>
<!-- Main -->
<article id="main">
<header>
<h2>Introduction</h2>
<!-- <p>Subheading</p> -->
<ul class="actions special">
<li><a href="#what" class="button">What is TITAN?</a></li>
<li><a href="#why" class="button">Why use TITAN?</a></li>
<li><a href="#users" class="button">Userbase</a></li>
</ul>
</header>
<section class="wrapper style5">
<div class="inner">
<h3 id="what">What is NMR TITAN?</h3>
<p>
TITAN is user-friendly software designed for the analysis of 2D NMR titration experiments.
It stands out by accurately simulating and fitting chemical exchange processes in 2D
experiments using a 'virtual spectrometer'. By doing this, TITAN can effectively resolve
overlapping peaks, and can extract not just binding constants from your
titration measurements, but can also determine the kinetics of binding, eliminating a major
source of systematic errors. Moreover, TITAN can fit data to a variety of different binding
mechanisms like dimerization, competitive binding, induced fit or conformational selection.
</p><p>
TITAN software is specifically tailored for NMR 2D lineshape analysis of titration experiments,
including quantum mechanical simulation of most common pulse sequences and an extensive selection of binding models.
The streamlined user interface allows novice researchers to quickly gain insights from their titration experiments.
</p>
<center><iframe width="560" height="315" src="https://www.youtube.com/embed/gHUtoP4KJnY?si=HqkPUMqGfEugOHV7" title="YouTube video player" frameborder="0" allow="accelerometer; autoplay; clipboard-write; encrypted-media; gyroscope; picture-in-picture; web-share" allowfullscreen></iframe> </center>
<hr />
<!--
<h3>Introduction to NMR</h3>
<p>When atoms are placed in a magnetic field , the nuclei can ‘spin’ either with or against the magnetic field.
A sample containing the desired compounds is inserted into a strong magnet during NMR spectroscopy.
The sample is then exposed to radio waves, which cause the atomic nuclei to absorb energy and change orientation.
When the radio waves are turned off, the nuclei return to their natural orientation and release the absorbed energy.
This energy release is detected and analysed. Titan processes and analyses NMR data to help interpret complex spectra.</p>
</p>Biological NMR is a specialised application focused on molecules such as proteins, nucleic acids,
carbohydrates and their interactions.
The samples used in experiments are typically isotopically enriched, meaning that specific atoms within biomolecules have been changed
to stable isotopes like carbon-13 and nitrogen-15. NMR signals can be read more easily by selectively labelling certain atoms.</p>
<hr />
-->
<h3 id="why">Why use NMR TITAN?</h3>
<p>
Conventional analyses of NMR titrations require peak positions to be picked at each spectrum in the titration series.
The resulting chemical shift perturbations can then be fitted to binding isotherms to estimate binding affinities.
In contrast, TITAN generates series of simulated spectra, within selected regions of interest (ROIs), based on the
physically meaningful free and bound peak positions only. The apparent progressive movement of peaks across a titration
then arises naturally as a consequence of the simulated chemical exchange processes.
</p><p>
ROIs can be selected to avoid peak overlaps, or multiple peaks can easily be fitted in a group together. The software then
searches for optimal model parameters (i.e. the binding constant and dissociation rate) and free/bound peak positions
and linewidths that best reproduce the experimentally-observed input spectra. TITAN conducts a global analyis across all
selected peaks, to obtain a single binding constant and dissociation rate consistent with the entirety of your data.
Advanced bootstrap and jackknife error analysis methods are included to ensure that users can extract meaningful insights
from their data with accuracy and confidence.
</p>
<div style="text-align:center;"><iframe width = "560" height="315" src="https://www.youtube.com/embed/EzMqGR5Hz2w"></iframe></div>
<hr />
<h3 id="users">User Base</h3>
<p>
The TITAN user base currently spans over 250 labs around the world and continues to grow!
Check out the interactive map below to see who is using TITAN.
</p>
<center><iframe src="https://www.google.com/maps/d/embed?mid=1_Ud9R5zgK6CWqfltjwVe_25BWsYgNZcv&ehbc=2E312F" width="640" height="480"></iframe></center>
</div>
</section>
</article>
</div>
</section>
</article>
<!-- Footer -->
<footer id="footer">
<ul class="icons">
<li><a rel="me" href="https://mstdn.science/@chriswaudby" class="icon brands fa-mastodon"><span class="label">Mastodon</span></a></li>
<li><a href="https://www.twitter.com/chris_waudby" class="icon brands fa-twitter"><span class="label">Twitter</span></a></li>
<li><a href="https://www.youtube.com/channel/UCIy84QJPphDhbNgPyIJZ5aA" class="icon brands fa-youtube"><span class="label">YouTube</span></a></li>
<li><a href="https://github.com/waudbygroup/" class="icon brands fa-github"><span class="label">Github</span></a></li>
<li><a href="contact.html" class="icon solid fa-envelope"><span class="label">Contact</span></a></li>
</ul>
<ul class="copyright">
<li>© Waudby Group 2023</li><li>Design: <a href="http://html5up.net">HTML5 UP</a></li>
</ul>
</footer>
</div>
<!-- Scripts -->
<script src="assets/js/jquery.min.js"></script>
<script src="assets/js/jquery.scrollex.min.js"></script>
<script src="assets/js/jquery.scrolly.min.js"></script>
<script src="assets/js/browser.min.js"></script>
<script src="assets/js/breakpoints.min.js"></script>
<script src="assets/js/util.js"></script>
<script src="assets/js/main.js"></script>
<script src="https://kit.fontawesome.com/2ea35fb7c9.js" crossorigin="anonymous"></script>
</body>
</html>