{"id":2804,"date":"2017-03-17T11:34:40","date_gmt":"2017-03-17T18:34:40","guid":{"rendered":"http:\/\/blogs.reed.edu\/alan\/?p=2804"},"modified":"2017-03-17T11:34:40","modified_gmt":"2017-03-17T18:34:40","slug":"bright-times-for-computational-chemistry","status":"publish","type":"post","link":"https:\/\/blogs.reed.edu\/alan\/2017\/03\/bright-times-for-computational-chemistry\/","title":{"rendered":"Bright Times for Computational Chemistry"},"content":{"rendered":"<p>I can still remember when <em>computational<\/em> chemistry was&nbsp;considered a special, esoteric (some would have said &#8220;useless&#8221;) sub-specialty within physical chemistry. Three recent articles in scientific journals show that the times have changed. Future research will have a computational component almost out of necessity because computation-based models are not only tools for rationalizing experimental results, they are increasingly the go-to tools for planning which experiments to perform. These research trends also point the way for education: chemistry instruction will become more reliant on computation-based models.<\/p>\n<p><!--more--><\/p>\n<p>The articles that caught my eye:<\/p>\n<ul>\n<li><a href=\"http:\/\/cen.acs.org\/articles\/94\/i4\/Shooting-Quantum-Leap.html\" target=\"_blank\"><strong>&#8220;Computational Comeback&#8221;<\/strong><\/a> C&amp;ENews, 25 January 2016, p 19-21. A short article on the increasingly important role of computational chemistry in the pharmaceutical industry. Highlighted tech firms include <a href=\"https:\/\/www.schrodinger.com\/\" target=\"_blank\">Schr\u00f6dinger<\/a>, <a href=\"http:\/\/verseon.com\/\" target=\"_blank\">Verseon<\/a>, <a href=\"http:\/\/www.atomwise.com\/\" target=\"_blank\">Atomwise<\/a>, and <a href=\"http:\/\/www.quantumbioinc.com\/\" target=\"_blank\">QuantumBio<\/a>.<\/li>\n<li><a href=\"http:\/\/cen.acs.org\/articles\/95\/i2\/CEN-talks-Rommie-Amaro-computational.html\" target=\"_blank\"><strong>&#8220;C&amp;EN talks with Rommie Amaro, computational chemist&#8221;<\/strong><\/a> C&amp;ENews, 9 January 2017, p. 20-21. An interview with <strong>Prof. Rommie Amaro<\/strong>, UC San Diego, Dept. of Chemistry &amp; Biochemistry. Prof. Amaro describes how her group uses molecular dynamics calculations to identify sites&nbsp;in proteins that can be targeted by anticancer drugs. Direct link to&nbsp;the <a href=\"https:\/\/amarolab.ucsd.edu\/\" target=\"_blank\">Amaro lab<\/a>.<\/li>\n<li><a href=\"http:\/\/science.sciencemag.org\/content\/355\/6321\/eaad4998\" target=\"_blank\"><strong>&#8220;Combining theory and experiment in electrocatalysis: Insights into materials design&#8221;<\/strong><\/a> Science, 13 January 2017, p. 146. The vision guiding the authors is simple and appealing: use renewable (wind\/solar) electrical energy generated by wind and solar to convert plentiful gases in our air (H2O, CO2, N2) into valuable chemical products (H2, organics, NH3). To quote the authors, <em>&#8220;Electrocatalysts play a key role in these energy conversion technologies because they increase the rate, efficiency, and selectivity of the chemical transformations involved. Today&#8217;s electrocatalysts, however, are inadequate. The&nbsp;<strong>grand challenge<\/strong> is to develop advanced electrocatalysts &#8230;&#8221;<\/em>. The authors outline how this &#8220;grand challenge&#8221; might be met, and the vital synergy between computation (&#8220;theory&#8221;) and experiment that will be required. Bonus magazine feature: the same issue of Science (Policy Forum: Climate and Energy) contains an article by <strong>Barack Obama<\/strong>, <a href=\"http:\/\/science.sciencemag.org\/content\/355\/6321\/126\" target=\"_blank\"><strong>&#8220;The irreversible momentum of clean energy&#8221;<\/strong><\/a> (13 January 2017, p. 126-129).<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>I can still remember when computational chemistry was&nbsp;considered a special, esoteric (some would have said &#8220;useless&#8221;) sub-specialty within physical chemistry. Three recent articles in scientific journals show that the times have changed. Future research will have a computational component almost&nbsp;&hellip; <a href=\"https:\/\/blogs.reed.edu\/alan\/2017\/03\/bright-times-for-computational-chemistry\/\">finish&nbsp;reading&nbsp;Bright Times for Computational Chemistry<\/a><\/p>\n","protected":false},"author":55,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[19,3],"tags":[],"class_list":["post-2804","post","type-post","status-publish","format-standard","hentry","category-climate-change","category-education"],"_links":{"self":[{"href":"https:\/\/blogs.reed.edu\/alan\/wp-json\/wp\/v2\/posts\/2804","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/blogs.reed.edu\/alan\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/blogs.reed.edu\/alan\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/blogs.reed.edu\/alan\/wp-json\/wp\/v2\/users\/55"}],"replies":[{"embeddable":true,"href":"https:\/\/blogs.reed.edu\/alan\/wp-json\/wp\/v2\/comments?post=2804"}],"version-history":[{"count":5,"href":"https:\/\/blogs.reed.edu\/alan\/wp-json\/wp\/v2\/posts\/2804\/revisions"}],"predecessor-version":[{"id":2809,"href":"https:\/\/blogs.reed.edu\/alan\/wp-json\/wp\/v2\/posts\/2804\/revisions\/2809"}],"wp:attachment":[{"href":"https:\/\/blogs.reed.edu\/alan\/wp-json\/wp\/v2\/media?parent=2804"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/blogs.reed.edu\/alan\/wp-json\/wp\/v2\/categories?post=2804"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/blogs.reed.edu\/alan\/wp-json\/wp\/v2\/tags?post=2804"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}