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2012 Workshop on Free Energy Methods in Drug Design
2012-05-18T19:31:19Z
<p><span class="autocomment">2012 Workshop on Free Energy Methods in Drug Design: </span> </p>
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<td colspan='2' style="background-color: white; color:black;">← Older revision</td>
<td colspan='2' style="background-color: white; color:black;">Revision as of 19:31, 18 May 2012</td>
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<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 7:45-8:30: Coffee and pastries</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 7:45-8:30: Coffee and pastries</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 8:30-9: Charles L. Brooks, III [ 25 min ] - "Extended Lagrangian Methods for Free Energy Based Simulations"</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 8:30-9: Charles L. Brooks, III [ 25 min ] - "Extended Lagrangian Methods for Free Energy Based Simulations"</div></td></tr>
<tr><td class='diff-marker'>-</td><td style="background: #ffa; color:black; font-size: smaller;"><div> 9-9:30: David <del class="diffchange diffchange-inline">A. Case </del>[ 25 min ] - "Using free energy to update force fields" </div></td><td class='diff-marker'>+</td><td style="background: #cfc; color:black; font-size: smaller;"><div> 9-9:30: David <ins class="diffchange diffchange-inline">Cerutti </ins>[ 25 min ] - "Using free energy to update force fields" </div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 9:30-9:50: Coffee break [ 20 min ]</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 9:30-9:50: Coffee break [ 20 min ]</div></td></tr>
<tr><td class='diff-marker'>-</td><td style="background: #ffa; color:black; font-size: smaller;"><div> 9:50-10:20: <del class="diffchange diffchange-inline">Daniel Zuckerman </del>[ 25 min ] <del class="diffchange diffchange-inline">- "Simultaneous determination of equilibrium and non-equilibrium properties from the weighted ensemble (WE) method"</del></div></td><td class='diff-marker'>+</td><td style="background: #cfc; color:black; font-size: smaller;"><div> 9:50-10:20: <ins class="diffchange diffchange-inline">TBA </ins>[ 25 min ] </div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 10:20-10:50: Michael Schnieders [ 25 min ] - "Accelerating polarizable multipole AMOEBA free energy calculations using orthogonal space methods"</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 10:20-10:50: Michael Schnieders [ 25 min ] - "Accelerating polarizable multipole AMOEBA free energy calculations using orthogonal space methods"</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 10:50-11:10: Coffee break [ 20 min ]</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 10:50-11:10: Coffee break [ 20 min ]</div></td></tr>
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<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 4:50-5:10: Rob Rizzo [ 15 min ] - "Application of Approximate Free Energy Methods to Estimate Drug Resistance"</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 4:50-5:10: Rob Rizzo [ 15 min ] - "Application of Approximate Free Energy Methods to Estimate Drug Resistance"</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"></td></tr>
<tr><td class='diff-marker'>-</td><td style="background: #ffa; color:black; font-size: smaller;"><div>'''Poster session, mixer, and food -- Vertex lobby'''</div></td><td class='diff-marker'>+</td><td style="background: #cfc; color:black; font-size: smaller;"><div>'''Poster session, mixer, and food -- Vertex lobby<ins class="diffchange diffchange-inline">, 5:30-7:30 p.m.</ins>'''</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>=== Wednesday, May 23===</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>=== Wednesday, May 23===</div></td></tr>
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<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 9-9:30: David Mobley [ 25 min ] - "Planning and conducting relative free energy calculations -- automation and issues"</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 9-9:30: David Mobley [ 25 min ] - "Planning and conducting relative free energy calculations -- automation and issues"</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 9:30-9:55: Coffee break [ 25 min ]</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 9:30-9:55: Coffee break [ 25 min ]</div></td></tr>
<tr><td class='diff-marker'>-</td><td style="background: #ffa; color:black; font-size: smaller;"><div> 9:55-10:25: <del class="diffchange diffchange-inline">Wilfred van Gunsteren </del>[ 25 min ] - "<del class="diffchange diffchange-inline">Methodological advances in the computation </del>of <del class="diffchange diffchange-inline">relative </del>free <del class="diffchange diffchange-inline">energies</del>"</div></td><td class='diff-marker'>+</td><td style="background: #cfc; color:black; font-size: smaller;"><div> 9:55-10:25: <ins class="diffchange diffchange-inline">Demetri Moustakas </ins>[ 25 min ] - "<ins class="diffchange diffchange-inline">Towards a single-point estimate </ins>of <ins class="diffchange diffchange-inline">the binding </ins>free <ins class="diffchange diffchange-inline">energy</ins>" </div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 10:25-10:55: Lingle Wang [ 25 min ] - "Combination of enhanced sampling techniques into FEP to get structural reorganization effects in relative binding affinity calculations"</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 10:25-10:55: Lingle Wang [ 25 min ] - "Combination of enhanced sampling techniques into FEP to get structural reorganization effects in relative binding affinity calculations"</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 10:55-11:20: Coffee break [ 25 min ]</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div> 10:55-11:20: Coffee break [ 25 min ]</div></td></tr>
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<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Allen, William (Stony Brook University) '''Poster'''</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Allen, William (Stony Brook University) '''Poster'''</div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="background: #cfc; color:black; font-size: smaller;"><div><ins style="color: red; font-weight: bold; text-decoration: none;">* Borhani, David (D. E. Shaw)</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Branson, Kim (Discovery Engine)</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Branson, Kim (Discovery Engine)</div></td></tr>
<tr><td class='diff-marker'>-</td><td style="background: #ffa; color:black; font-size: smaller;"><div>* Brown, Scott (Sunivion). <del class="diffchange diffchange-inline">'''Poster'''</del></div></td><td class='diff-marker'>+</td><td style="background: #cfc; color:black; font-size: smaller;"><div>* Brown, Scott (Sunivion). </div></td></tr>
<tr><td class='diff-marker'>-</td><td style="background: #ffa; color:black; font-size: smaller;"><div>* <del class="diffchange diffchange-inline">Cerutti</del>, David (Rutgers) <del class="diffchange diffchange-inline">'''Poster'''</del></div></td><td class='diff-marker'>+</td><td style="background: #cfc; color:black; font-size: smaller;"><div>* <ins class="diffchange diffchange-inline">Case</ins>, David (Rutgers)</div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="background: #cfc; color:black; font-size: smaller;"><div><ins class="diffchange diffchange-inline">* Campbell, Arthur (AstraZeneca)</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Cheng, Alan (Amgen) '''Poster'''</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Cheng, Alan (Amgen) '''Poster'''</div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="background: #cfc; color:black; font-size: smaller;"><div><ins style="color: red; font-weight: bold; text-decoration: none;">* Chin, Donovan (Novartis)</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="background: #cfc; color:black; font-size: smaller;"><div><ins style="color: red; font-weight: bold; text-decoration: none;">* Curuksu, Jeremy (MIT)</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Deng, Nanjie (Rutgers)</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Deng, Nanjie (Rutgers)</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Denny, R. Aldrin (Pfizer)</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Denny, R. Aldrin (Pfizer)</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Dill, Ken A. (Stony Brook University)</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Dill, Ken A. (Stony Brook University)</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Fochtman, Brian (Stony Brook University) '''Poster'''</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Fochtman, Brian (Stony Brook University) '''Poster'''</div></td></tr>
<tr><td class='diff-marker'>-</td><td style="background: #ffa; color:black; font-size: smaller;"><div><del style="color: red; font-weight: bold; text-decoration: none;">* Gao, Chunxia (University of Gothenburg) '''Poster'''</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Gao, Cen (Eli Lilly)</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Gao, Cen (Eli Lilly)</div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="background: #cfc; color:black; font-size: smaller;"><div><ins style="color: red; font-weight: bold; text-decoration: none;">* Guilbert, Christophe (UCSF)</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Hempel, Judith (Duke University)</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Hempel, Judith (Duke University)</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Hidresh, Kumar (IIT, Delhi, India) '''Poster'''</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Hidresh, Kumar (IIT, Delhi, India) '''Poster'''</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Huang, Yulin (Stony Brook University) '''Poster'''</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Huang, Yulin (Stony Brook University) '''Poster'''</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Jiang, Lingling (Stony Brook University) '''Poster'''</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Jiang, Lingling (Stony Brook University) '''Poster'''</div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="background: #cfc; color:black; font-size: smaller;"><div><ins style="color: red; font-weight: bold; text-decoration: none;">* Kato, Mitsunoori (Novartis)</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Kim, Byungchan (Schrodinger)</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Kim, Byungchan (Schrodinger)</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Kumar, Hirdesh (Indian Institute of Technology) '''Poster'''</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Kumar, Hirdesh (Indian Institute of Technology) '''Poster'''</div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="background: #cfc; color:black; font-size: smaller;"><div><ins style="color: red; font-weight: bold; text-decoration: none;">* Labute, Paul (CCG)</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Lamb, Michelle (AstraZeneca)</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Lamb, Michelle (AstraZeneca)</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Lawrenz, Morgan (Stanford University) '''Poster'''</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Lawrenz, Morgan (Stanford University) '''Poster'''</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Lin, Teng (Schrödinger)</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Lin, Teng (Schrödinger)</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Mahboobi, S. Hanif (Berkeley) '''Poster'''</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Mahboobi, S. Hanif (Berkeley) '''Poster'''</div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="background: #cfc; color:black; font-size: smaller;"><div><ins style="color: red; font-weight: bold; text-decoration: none;">* McKay, Dan (Novartis)</ins></div></td></tr>
<tr><td colspan="2"> </td><td class='diff-marker'>+</td><td style="background: #cfc; color:black; font-size: smaller;"><div><ins style="color: red; font-weight: bold; text-decoration: none;">* Miller, Matthew (AstraZeneca)</ins></div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Okada, Okimasa (Mitsubishi Tanabe Pharma) '''Poster'''</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Okada, Okimasa (Mitsubishi Tanabe Pharma) '''Poster'''</div></td></tr>
<tr><td class='diff-marker'>-</td><td style="background: #ffa; color:black; font-size: smaller;"><div><del style="color: red; font-weight: bold; text-decoration: none;">* Paluch, Andrew (University of Notre Dame) '''Poster'''</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Parameswarn, Sreeja (University of New Orleans) '''Poster'''</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Parameswarn, Sreeja (University of New Orleans) '''Poster'''</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Paulino, Margot (UdelaR) '''Poster'''</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Paulino, Margot (UdelaR) '''Poster'''</div></td></tr>
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<td colspan="2" class="diff-lineno">Line 233:</td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Shi, Yue (University of Texas, Austin)</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Shi, Yue (University of Texas, Austin)</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Shriram, Purohit (S.E.T. College of Pharmacy, Dharwad, India) '''Poster'''</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Shriram, Purohit (S.E.T. College of Pharmacy, Dharwad, India) '''Poster'''</div></td></tr>
<tr><td class='diff-marker'>-</td><td style="background: #ffa; color:black; font-size: smaller;"><div><del style="color: red; font-weight: bold; text-decoration: none;">* Singh, Rajesh (Niper, India) '''Poster'''</del></div></td><td colspan="2"> </td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Stouch, Terry (Science for Solutions, LLC) '''Poster'''</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Stouch, Terry (Science for Solutions, LLC) '''Poster'''</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Swift, Robert (University of California, San Diego) '''Poster'''</div></td><td class='diff-marker'> </td><td style="background: #eee; color:black; font-size: smaller;"><div>* Swift, Robert (University of California, San Diego) '''Poster'''</div></td></tr>
</table>
David Mobley