<div dir="ltr">
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255)"><div class="gmail_default" style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><font color="#000000" face="arial, helvetica, sans-serif">When: Monday, April 23rd <span class="gmail-m_-7145703505004302510gmail-m_6958947101002467454gmail-m_4240741644540508174gmail-m_-7649362550103587767m_3439038168464703931gmail-m_7186661958014209082gmail-m_-4881373329697077770gmail-m_-2141744242196855365gmail-m_1163836401633243615gmail-m_2148237477730121328gmail-m_-6691959996525573090gmail-m_1517372298344856049gmail-m_491069367152086750gmail-m_-8327640324523575189gmail-m_2420618808463760418gmail-m_7960197898027616883gmail-m_8692226636264124041gmail-m_2794822896869921223gmail-m_7508998950622620526gmail-m_-7153355664495542534gmail-il" style="font-weight:400">at</span> <span style="background-color:rgb(255,255,255)"><b>10:30 am</b></span></font></div><div class="gmail_default" style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><font color="#000000" face="arial, helvetica, sans-serif"><br></font></div><div class="gmail_default" style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><font color="#000000" face="arial, helvetica, sans-serif">Where:<span> </span> <span class="gmail-m_-7145703505004302510gmail-m_6958947101002467454gmail-m_4240741644540508174gmail-m_-7649362550103587767m_3439038168464703931gmail-m_7186661958014209082gmail-m_-4881373329697077770gmail-m_-2141744242196855365gmail-m_1163836401633243615gmail-m_2148237477730121328gmail-m_-6691959996525573090gmail-m_1517372298344856049gmail-m_491069367152086750gmail-m_-8327640324523575189gmail-m_2420618808463760418gmail-m_7960197898027616883gmail-m_8692226636264124041gmail-m_2794822896869921223gmail-m_7508998950622620526gmail-m_-7153355664495542534gmail-m_8421504075585210435gmail-m_3262824545120381495gmail-m_-1141671822915777344gmail-m_-7219251726624328345gmail-m_-8588148075564318222gmail-m_-8767966813928691312gmail-m_-1542318334608687154gmail-m_5717104778280916634gmail-m_4845490158781220632gmail-m_5124567205141626540gmail-m_3209361100497750746gmail-m_2953668934074478317gmail-m_-3155518689668024534m_9067904842688472155gmail-m_3071693547520408192gmail-il"><span class="gmail-m_-7145703505004302510gmail-m_6958947101002467454gmail-m_4240741644540508174gmail-m_-7649362550103587767m_3439038168464703931gmail-m_7186661958014209082gmail-m_-4881373329697077770gmail-m_-2141744242196855365gmail-m_1163836401633243615gmail-m_2148237477730121328gmail-m_-6691959996525573090gmail-m_1517372298344856049gmail-m_491069367152086750gmail-m_-8327640324523575189gmail-m_2420618808463760418gmail-m_7960197898027616883gmail-m_8692226636264124041gmail-m_2794822896869921223gmail-m_7508998950622620526gmail-m_-7153355664495542534gmail-il"><span class="gmail-m_-7145703505004302510gmail-m_6958947101002467454gmail-il">TTIC</span></span></span>, 6045 S Kenwood Avenue, 5th Floor, Room 526</font></div><div class="gmail_default" style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><font face="arial, helvetica, sans-serif"><br></font></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><font color="#000000" style="color:rgb(34,34,34);font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px"><font face="arial, helvetica, sans-serif">Who: </font></font><font color="#000000" face="arial, helvetica, sans-serif"><span style="font-size:12.8px"><span>Bruce Donald, Duke University</span></span></font></div><font face="arial, helvetica, sans-serif" style="color:rgb(34,34,34);font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><br><br class="gmail-m_-7145703505004302510gmail-m_6958947101002467454gmail-Apple-interchange-newline"></font></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255)"><span style="font-size:12.8px;text-align:center">Title: </span><span style="font-size:12.8px;text-align:center">Some Mathematical and Computational Challenges Arising </span><span style="font-size:12.8px;text-align:center">in Structural Molecular Biology<br></span><span style="font-size:12.8px;text-align:center"> </span><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255)"><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;text-align:justify"></p><div style="text-align:left">Abstract: Computational protein design is a transformative field with exciting prospects for advancing both basic science and translational medical research. New algorithms blend discrete and continuous mathematics to address the challenges of creating designer proteins. I will briefly discuss recent progress in this area, including broadly-neutralizing anti-HIV-1 antibodies that we have designed computationally and that are now being tested in humans (clinical trial NCT03015181), as well as some interesting open problems.</div><div style="text-align:left"><br></div><div style="text-align:left">I will then address the related problem of reconstruction of biomolecular dynamics from experimental observables, which requires the determination of a conformational probability distribution. These distributions are not fully constrained by the limited information from experiments, and thus the problem has no unique solution. To resolve this ambiguity, the problem must be regularized by making (hopefully reasonable) assumptions. I will present new ways to both represent and visualize correlated inter-domain protein motions. We use Bingham distributions, based on a quaternion fit to circular moments of a physics-based quadratic form. To find the optimal solution for the distribution, we designed an efficient, provable branch-and-bound algorithm that exploits the structure of analytical solutions to the trigonometric moment problem. Hence, continuous conformational PDFs can be determined directly from NMR measurements. The representation works especially well for multi-domain systems with broad conformational distributions. </div><p></p><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><br></div><br class="gmail-m_-7145703505004302510gmail-m_6958947101002467454gmail-Apple-interchange-newline"></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255)">Host:<span> </span><a href="mailto:mhallen@ttic.edu" target="_blank" style="color:rgb(17,85,204)">Mark Hallen</a></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255)"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255)"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255)"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial;background-color:rgb(255,255,255)"><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><font face="arial, helvetica, sans-serif"><span style="color:rgb(34,34,34);font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;font-kerning:none"><span style="color:rgb(34,34,34);font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">For more information on the </span><span style="color:rgb(34,34,34);font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><span class="gmail-m_-7145703505004302510gmail-m_6958947101002467454gmail-m_4240741644540508174gmail-m_-7649362550103587767gmail-m_37711595404184628gmail-m_-8366621373355229216gmail-il"><span class="gmail-m_-7145703505004302510gmail-m_6958947101002467454gmail-m_4240741644540508174gmail-m_-7649362550103587767gmail-il"><span class="gmail-m_-7145703505004302510gmail-m_6958947101002467454gmail-m_4240741644540508174gmail-il"><span class="gmail-m_-7145703505004302510gmail-m_6958947101002467454gmail-il">colloquium</span></span></span></span></span><span style="color:rgb(34,34,34);font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"> series or to subscribe to the mailing list,please </span></span><span style="color:rgb(34,34,34);font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">see </span><a href="http://www.ttic.edu/colloquium.php" target="_blank" style="color:rgb(17,85,204);font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)">http://www.tti<wbr>c.edu/<span class="gmail-m_-7145703505004302510gmail-m_6958947101002467454gmail-m_4240741644540508174gmail-m_-7649362550103587767gmail-il"><span class="gmail-m_-7145703505004302510gmail-m_6958947101002467454gmail-m_4240741644540508174gmail-il"><span class="gmail-m_-7145703505004302510gmail-m_6958947101002467454gmail-il">colloquium</span></span></span>.php</a><span style="color:rgb(34,34,34);font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"> </span><span> </span><br></font></div></div><br class="gmail-m_-7145703505004302510gmail-Apple-interchange-newline" style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">
<br><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><font face="arial, helvetica, sans-serif">Mary C. Marre</font><div><font face="arial, helvetica, sans-serif">Administrative Assistant</font></div><div><i><font face="arial, helvetica, sans-serif" color="#3d85c6"><b>Toyota Technological Institute</b></font></i></div><div><i><font face="arial, helvetica, sans-serif" color="#3d85c6">6045 S. Kenwood Avenue</font></i></div><div><i><font face="arial, helvetica, sans-serif" color="#3d85c6">Room 504</font></i></div><div><i><font face="arial, helvetica, sans-serif" color="#3d85c6">Chicago, IL 60637</font></i></div><div><i><font face="arial, helvetica, sans-serif">p:(773) 834-1757</font></i></div><div><i><font face="arial, helvetica, sans-serif">f: (773) 357-6970</font></i></div><div><b><i><a href="mailto:mmarre@ttic.edu" target="_blank"><font face="arial, helvetica, sans-serif">mmarre@ttic.edu</font></a></i></b></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Sun, Apr 22, 2018 at 5:48 PM, Mary Marre <span dir="ltr"><<a href="mailto:mmarre@ttic.edu" target="_blank">mmarre@ttic.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><font color="#000000" face="arial, helvetica, sans-serif">When: Monday, April 23rd <span class="m_-7145703505004302510gmail-m_6958947101002467454gmail-m_4240741644540508174gmail-m_-7649362550103587767m_3439038168464703931gmail-m_7186661958014209082gmail-m_-4881373329697077770gmail-m_-2141744242196855365gmail-m_1163836401633243615gmail-m_2148237477730121328gmail-m_-6691959996525573090gmail-m_1517372298344856049gmail-m_491069367152086750gmail-m_-8327640324523575189gmail-m_2420618808463760418gmail-m_7960197898027616883gmail-m_8692226636264124041gmail-m_2794822896869921223gmail-m_7508998950622620526gmail-m_-7153355664495542534gmail-il" style="font-weight:400">at</span> <span style="background-color:rgb(255,255,255)"><b>10:30 am</b></span></font></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><font color="#000000" face="arial, helvetica, sans-serif"><br></font></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><font color="#000000" face="arial, helvetica, sans-serif">Where:<span> </span> <span class="m_-7145703505004302510gmail-m_6958947101002467454gmail-m_4240741644540508174gmail-m_-7649362550103587767m_3439038168464703931gmail-m_7186661958014209082gmail-m_-4881373329697077770gmail-m_-2141744242196855365gmail-m_1163836401633243615gmail-m_2148237477730121328gmail-m_-6691959996525573090gmail-m_1517372298344856049gmail-m_491069367152086750gmail-m_-8327640324523575189gmail-m_2420618808463760418gmail-m_7960197898027616883gmail-m_8692226636264124041gmail-m_2794822896869921223gmail-m_7508998950622620526gmail-m_-7153355664495542534gmail-m_8421504075585210435gmail-m_3262824545120381495gmail-m_-1141671822915777344gmail-m_-7219251726624328345gmail-m_-8588148075564318222gmail-m_-8767966813928691312gmail-m_-1542318334608687154gmail-m_5717104778280916634gmail-m_4845490158781220632gmail-m_5124567205141626540gmail-m_3209361100497750746gmail-m_2953668934074478317gmail-m_-3155518689668024534m_9067904842688472155gmail-m_3071693547520408192gmail-il"><span class="m_-7145703505004302510gmail-m_6958947101002467454gmail-m_4240741644540508174gmail-m_-7649362550103587767m_3439038168464703931gmail-m_7186661958014209082gmail-m_-4881373329697077770gmail-m_-2141744242196855365gmail-m_1163836401633243615gmail-m_2148237477730121328gmail-m_-6691959996525573090gmail-m_1517372298344856049gmail-m_491069367152086750gmail-m_-8327640324523575189gmail-m_2420618808463760418gmail-m_7960197898027616883gmail-m_8692226636264124041gmail-m_2794822896869921223gmail-m_7508998950622620526gmail-m_-7153355664495542534gmail-il"><span class="m_-7145703505004302510gmail-m_6958947101002467454gmail-il">TTIC</span></span></span>, 6045 S Kenwood Avenue, 5th Floor, Room 526</font></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><font face="arial, helvetica, sans-serif"><br></font></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><font color="#000000" style="color:rgb(34,34,34);font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px"><font face="arial, helvetica, sans-serif">Who: </font></font><font color="#000000" face="arial, helvetica, sans-serif"><span style="font-size:12.8px"><span>Bruce Donald, Duke University</span></span></font></div><font face="arial, helvetica, sans-serif" style="color:rgb(34,34,34);font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><br><br class="m_-7145703505004302510gmail-m_6958947101002467454gmail-Apple-interchange-newline"></font></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><span style="font-size:12.8px;text-align:center">Title: </span><span style="font-size:12.8px;text-align:center">Some Mathematical and Computational Challenges Arising </span><span style="font-size:12.8px;text-align:center">in Structural Molecular Biology<br></span><span style="font-size:12.8px;text-align:center"> </span><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;text-align:justify"></p><div style="text-align:left">Abstract: Computational protein design is a transformative field with exciting prospects for advancing both basic science and translational medical research. New algorithms blend discrete and continuous mathematics to address the challenges of creating designer proteins. I will briefly discuss recent progress in this area, including broadly-neutralizing anti-HIV-1 antibodies that we have designed computationally and that are now being tested in humans (clinical trial NCT03015181), as well as some interesting open problems.</div><div style="text-align:left"><br></div><div style="text-align:left">I will then address the related problem of reconstruction of biomolecular dynamics from experimental observables, which requires the determination of a conformational probability distribution. These distributions are not fully constrained by the limited information from experiments, and thus the problem has no unique solution. To resolve this ambiguity, the problem must be regularized by making (hopefully reasonable) assumptions. I will present new ways to both represent and visualize correlated inter-domain protein motions. We use Bingham distributions, based on a quaternion fit to circular moments of a physics-based quadratic form. To find the optimal solution for the distribution, we designed an efficient, provable branch-and-bound algorithm that exploits the structure of analytical solutions to the trigonometric moment problem. Hence, continuous conformational PDFs can be determined directly from NMR measurements. The representation works especially well for multi-domain systems with broad conformational distributions. </div><p></p><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><br></div><br class="m_-7145703505004302510gmail-m_6958947101002467454gmail-Apple-interchange-newline"></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">Host:<span> </span><a href="mailto:mhallen@ttic.edu" style="color:rgb(17,85,204)" target="_blank">Mark Hallen</a></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><div 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style="color:rgb(34,34,34);font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">For more information on the </span><span style="color:rgb(34,34,34);font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><span class="m_-7145703505004302510gmail-m_6958947101002467454gmail-m_4240741644540508174gmail-m_-7649362550103587767gmail-m_37711595404184628gmail-m_-8366621373355229216gmail-il"><span 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<br><div class="gmail_extra"><br clear="all"><div><div class="m_-7145703505004302510gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><font face="arial, helvetica, sans-serif">Mary C. Marre</font><div><font face="arial, helvetica, sans-serif">Administrative Assistant</font></div><div><i><font face="arial, helvetica, sans-serif" color="#3d85c6"><b>Toyota Technological Institute</b></font></i></div><div><i><font face="arial, helvetica, sans-serif" color="#3d85c6">6045 S. Kenwood Avenue</font></i></div><div><i><font face="arial, helvetica, sans-serif" color="#3d85c6">Room 504</font></i></div><div><i><font face="arial, helvetica, sans-serif" color="#3d85c6">Chicago, IL 60637</font></i></div><div><i><font face="arial, helvetica, sans-serif">p:(773) 834-1757</font></i></div><div><i><font face="arial, helvetica, sans-serif">f: (773) 357-6970</font></i></div><div><b><i><a href="mailto:mmarre@ttic.edu" target="_blank"><font face="arial, helvetica, sans-serif">mmarre@ttic.edu</font></a></i></b></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Mon, Apr 16, 2018 at 4:52 PM, Mary Marre <span dir="ltr"><<a href="mailto:mmarre@ttic.edu" target="_blank">mmarre@ttic.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><font color="#000000" face="arial, helvetica, sans-serif">When: Monday, April 23rd <span class="m_-7145703505004302510m_6958947101002467454gmail-m_4240741644540508174gmail-m_-7649362550103587767m_3439038168464703931gmail-m_7186661958014209082gmail-m_-4881373329697077770gmail-m_-2141744242196855365gmail-m_1163836401633243615gmail-m_2148237477730121328gmail-m_-6691959996525573090gmail-m_1517372298344856049gmail-m_491069367152086750gmail-m_-8327640324523575189gmail-m_2420618808463760418gmail-m_7960197898027616883gmail-m_8692226636264124041gmail-m_2794822896869921223gmail-m_7508998950622620526gmail-m_-7153355664495542534gmail-il" style="font-weight:400">at</span> <span style="background-color:rgb(255,255,255)"><b>10:30 am</b></span></font></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><font color="#000000" face="arial, helvetica, sans-serif"><br></font></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><font color="#000000" face="arial, helvetica, sans-serif">Where:<span> </span> <span class="m_-7145703505004302510m_6958947101002467454gmail-m_4240741644540508174gmail-m_-7649362550103587767m_3439038168464703931gmail-m_7186661958014209082gmail-m_-4881373329697077770gmail-m_-2141744242196855365gmail-m_1163836401633243615gmail-m_2148237477730121328gmail-m_-6691959996525573090gmail-m_1517372298344856049gmail-m_491069367152086750gmail-m_-8327640324523575189gmail-m_2420618808463760418gmail-m_7960197898027616883gmail-m_8692226636264124041gmail-m_2794822896869921223gmail-m_7508998950622620526gmail-m_-7153355664495542534gmail-m_8421504075585210435gmail-m_3262824545120381495gmail-m_-1141671822915777344gmail-m_-7219251726624328345gmail-m_-8588148075564318222gmail-m_-8767966813928691312gmail-m_-1542318334608687154gmail-m_5717104778280916634gmail-m_4845490158781220632gmail-m_5124567205141626540gmail-m_3209361100497750746gmail-m_2953668934074478317gmail-m_-3155518689668024534m_9067904842688472155gmail-m_3071693547520408192gmail-il"><span class="m_-7145703505004302510m_6958947101002467454gmail-m_4240741644540508174gmail-m_-7649362550103587767m_3439038168464703931gmail-m_7186661958014209082gmail-m_-4881373329697077770gmail-m_-2141744242196855365gmail-m_1163836401633243615gmail-m_2148237477730121328gmail-m_-6691959996525573090gmail-m_1517372298344856049gmail-m_491069367152086750gmail-m_-8327640324523575189gmail-m_2420618808463760418gmail-m_7960197898027616883gmail-m_8692226636264124041gmail-m_2794822896869921223gmail-m_7508998950622620526gmail-m_-7153355664495542534gmail-il"><span class="m_-7145703505004302510m_6958947101002467454gmail-il">TTIC</span></span></span>, 6045 S Kenwood Avenue, 5th Floor, Room 526</font></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><font face="arial, helvetica, sans-serif"><br></font></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><font color="#000000" style="color:rgb(34,34,34);font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px"><font face="arial, helvetica, sans-serif">Who: </font></font><font color="#000000" face="arial, helvetica, sans-serif"><span style="font-size:12.8px"><span>Bruce Donald, Duke University</span></span></font></div><font face="arial, helvetica, sans-serif" style="color:rgb(34,34,34);font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial"><br><br class="m_-7145703505004302510m_6958947101002467454gmail-Apple-interchange-newline"></font></div><div><span style="font-size:12.8px;text-align:center">Title: </span><span style="font-size:12.8px;text-align:center">Some Mathematical and Computational Challenges Arising </span><span style="font-size:12.8px;text-align:center">in Structural Molecular Biology<br></span><span style="font-size:12.8px;text-align:center"> </span><br></div><div><p class="MsoNormal" style="margin:0px;color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;text-align:justify"></p><div style="text-align:left">Abstract: Computational protein design is a transformative field with exciting prospects for advancing both basic science and translational medical research. New algorithms blend discrete and continuous mathematics to address the challenges of creating designer proteins. I will briefly discuss recent progress in this area, including broadly-neutralizing anti-HIV-1 antibodies that we have designed computationally and that are now being tested in humans (clinical trial NCT03015181), as well as some interesting open problems.</div><div style="text-align:left"><br></div><div style="text-align:left">I will then address the related problem of reconstruction of biomolecular dynamics from experimental observables, which requires the determination of a conformational probability distribution. These distributions are not fully constrained by the limited information from experiments, and thus the problem has no unique solution. To resolve this ambiguity, the problem must be regularized by making (hopefully reasonable) assumptions. I will present new ways to both represent and visualize correlated inter-domain protein motions. We use Bingham distributions, based on a quaternion fit to circular moments of a physics-based quadratic form. To find the optimal solution for the distribution, we designed an efficient, provable branch-and-bound algorithm that exploits the structure of analytical solutions to the trigonometric moment problem. Hence, continuous conformational PDFs can be determined directly from NMR measurements. The representation works especially well for multi-domain systems with broad conformational distributions. </div><p></p><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><br></div><br class="m_-7145703505004302510m_6958947101002467454gmail-Apple-interchange-newline">
</div><div>Host: <a href="mailto:mhallen@ttic.edu" target="_blank">Mark Hallen</a></div><div><br></div><div><br></div><div><br></div><div>
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<br></div><br clear="all"><div><div class="m_-7145703505004302510m_6958947101002467454gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><font face="arial, helvetica, sans-serif">Mary C. Marre</font><div><font face="arial, helvetica, sans-serif">Administrative Assistant</font></div><div><i><font face="arial, helvetica, sans-serif" color="#3d85c6"><b>Toyota Technological Institute</b></font></i></div><div><i><font face="arial, helvetica, sans-serif" color="#3d85c6">6045 S. Kenwood Avenue</font></i></div><div><i><font face="arial, helvetica, sans-serif" color="#3d85c6">Room 504</font></i></div><div><i><font face="arial, helvetica, sans-serif" color="#3d85c6">Chicago, IL 60637</font></i></div><div><i><font face="arial, helvetica, sans-serif">p:(773) 834-1757</font></i></div><div><i><font face="arial, helvetica, sans-serif">f: (773) 357-6970</font></i></div><div><b><i><a href="mailto:mmarre@ttic.edu" target="_blank"><font face="arial, helvetica, sans-serif">mmarre@ttic.edu</font></a></i></b></div></div></div></div></div></div></div></div></div></div>
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