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<td>CHARLA IFLYSIB: Martes 6/12 - 11:30 hs - Macromolecular structure refinement with chemical accuracy using quantum chemistry tools.</td>
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<td>2016-12-02 11:06</td>
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<th align="right" valign="baseline" nowrap="nowrap">Remitente:</th>
<td>Charlas Iflysib <charlas.iflysib@gmail.com></td>
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<th align="right" valign="baseline" nowrap="nowrap">Destinatario:</th>
<td>academic@fcaglp.unlp.edu.ar, fcnym@museo.fcnym.unlp.edu.ar, info@ciop.unlp.edu.ar, internet@biol.unlp.edu.ar, scyt@frlp.utn.edu.ar, secre2@fisica.unlp.edu.ar, secre@biol.unlp.edu.ar, secre@mate.unlp.edu.ar, secretaria@inifta.unlp.edu.ar</td>
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<div class="gmail_quote"><span style="font-size: 12.5px;">Estimados: </span><br style="font-size: 12.5px;" /><br style="font-size: 12.5px;" /><span style="font-size: 12.5px;">Agradecemos la difusión de la próxima charla del IFLYSIB.</span>
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<div style="font-size: 12.8px;">La comisión Chifly.</div>
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<div style="font-size: 12.499999046325684px;"><span style="font-family: arial, sans-serif; font-size: large;">Hola a tod@s,</span></div>
<div><span style="font-size: large;"><span style="font-family: arial, sans-serif;">l@s invitamos a la próxima charla del iflysib a realizarse el día <span style="color: #9900ff;">martes 6/12 </span><span style="color: #000000;">a las</span><span style="color: #9900ff;"> </span><span style="color: #9900ff;">11:30 hs</span>. En esta oportunidad,</span> <span style="font-family: arial,serif;"><span style="color: #9900ff;">Raul Cachau</span></span><span style="font-family: verdana,geneva,sans-serif;"><span style="color: #e69138;"> </span></span><span style="font-family: verdana,geneva,sans-serif;">(</span></span><span style="font-family: arial,serif; color: #00000a;"><span style="font-size: large;">Frederick National Laboratory for Cancer Research</span></span><span style="font-size: large; font-family: verdana,geneva,sans-serif;"><span style="color: #000000;">)</span></span><span style="font-size: large;"> nos va hablar sobre:</span></div>
<div style="font-size: 12.8px;"><span style="font-size: large;"> </span></div>
<p class="gmail-m_4506678902798857551gmail-m_4306458419167971971m_-120876561796936176western" style="margin-bottom: 0in;" align="JUSTIFY"><span style="font-family: Arial, serif;"><span style="color: #9900ff; font-size: large;">Macromolecular structure refinement with chemical accuracy using quantum chemistry tools</span></span></p>
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<div style="font-size: 12.8px;"><span style="font-size: large;">L@s esperamos con toda la buena onda </span>😊<span style="font-size: large;">! </span></div>
<div style="font-size: 12.8px;"><span style="font-size: large;"> </span></div>
<div style="font-size: 12.8px;"><span style="font-size: large;">IFLYSIB (Instituto de Física de Líquidos y Sistemas Biológicos)</span></div>
<div style="font-size: 12.8px;"><span style="font-size: large;">Calle 59, 789 entre 10 y 11</span></div>
<div style="font-size: 12.8px;"><span style="font-size: large;"> </span></div>
<div style="font-size: 12.8px;"><span style="font-size: large;">Comisión Chifly</span></div>
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<div style="font-size: 12.8px;"><span style="color: #9900ff;"><span style="font-size: large;">******************************</span><span style="font-size: large;"><wbr />******************************<wbr />*******</span></span></div>
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<p class="gmail-m_4506678902798857551gmail-m_4306458419167971971m_-120876561796936176western" style="font-size: 12.8px; margin-bottom: 0in;" align="JUSTIFY"><span style="font-family: Arial, serif;"><span style="color: #9900ff; font-size: large;"><strong>Macromolecular structure refinement with chemical accuracy using quantum chemistry tools</strong></span></span></p>
<p class="gmail-m_4506678902798857551gmail-m_4306458419167971971m_-120876561796936176western" style="font-size: 12.8px; margin-bottom: 0in;" align="JUSTIFY"><span style="font-family: arial,serif; font-size: large; color: #9900ff;">Raul E. Cachau</span></p>
<p class="gmail-m_4506678902798857551gmail-m_4306458419167971971m_-120876561796936176western" style="margin-bottom: 0in;" align="JUSTIFY"><span style="color: #9900ff;"><span style="font-family: arial,serif; font-size: large;">Frederick National Laboratory for Cancer Research, Frederick, Maryland and Bowie State University, Bowie, Maryland, USA</span><br /></span></p>
<p class="gmail-m_4506678902798857551gmail-m_4306458419167971971m_-120876561796936176western" style="font-size: 12.8px; margin-bottom: 0in;" align="JUSTIFY"> </p>
<p class="gmail-m_4506678902798857551gmail-m_4306458419167971971m_-120876561796936176western" style="margin-bottom: 0.17in; border: none; padding: 0in; line-height: 0.24in;" align="JUSTIFY"><span style="color: #9900ff; font-family: arial, sans-serif; font-size: large;">The Protein Data Bank (PDB) total number of entries at resolution better than 1A now total 722, 355 of which belong to systems with molecular weight greater than 20kD. Our recent analysis of a large set of structures refined at sub-atomic to medium resolutions suggests the chemical accuracy threshold to be ~0.85A resolution and is obtainable in favorable cases only.</span></p>
<p class="gmail-m_4506678902798857551gmail-m_4306458419167971971m_-120876561796936176western" style="margin-bottom: 0.17in; border: none; padding: 0in; line-height: 0.24in;" align="JUSTIFY"><span style="color: #9900ff; font-family: arial, sans-serif; font-size: large;">The overall quality of the structures rapidly decays at lower resolutions with a fast accumulation of chemical artifacts at resolutions > 1.25A. Many errors can be attributed to the qualitative restrains used in the refinement protocols.</span></p>
<p class="gmail-m_4506678902798857551gmail-m_4306458419167971971m_-120876561796936176western" style="margin-bottom: 0.17in; border: none; padding: 0in; line-height: 0.24in;" align="JUSTIFY"><span style="color: #9900ff; font-family: arial, sans-serif; font-size: large;"><a name="m_4506678902798857551_m_4306458419167971971_m_-120876561796936176__GoBack"></a>I will discuss some of the common artifacts observed, and the results recently obtained using QM/X-ray refinement protocols including the first macromolecular structure solved using a QM restraint without the application of a divide and conquer simplification (Chitinase PDBID:4WKA; PMID: 26143917) using our program QMRx.</span></p>
<p class="gmail-m_4506678902798857551gmail-m_4306458419167971971m_-120876561796936176western" style="margin-bottom: 0in;" align="JUSTIFY"> </p>
<p class="gmail-m_4506678902798857551gmail-m_4306458419167971971m_-120876561796936176western" style="margin-bottom: 0.17in; border-style: none; padding: 0in; line-height: 0.24in;" align="JUSTIFY"><span style="color: #9900ff; font-family: arial, sans-serif; font-size: large;">Our results suggest chemical accuracy could be extended to the 1.25A -1.5A resolution range in favorable cases, especially when combined with high precision mass spectrometry data. The application of linear scaling full SCF approaches may further help elucidate previously unrecognized long distance couplings within the macromolecular structure as well (PMID: 24573500).</span></p>
<p class="gmail-m_4506678902798857551gmail-m_4306458419167971971m_-120876561796936176western" style="margin-bottom: 0in;" align="JUSTIFY"><span style="font-family: Arial, serif;"><span style="color: #9900ff; font-size: large;">******************************<wbr />******************************<wbr />*******</span></span></p>
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<div><span style="font-family: arial;"><span style="font-size: small;"><strong>Comisión Chifly</strong></span></span></div>
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