MedWorm provides a medical RSS filtering service. Over 6000 RSS medical sources are combined and output via different filters. This feed contains the latest medical blog items that have been tagged with 'computational chemistry'. Sat, 03 Sep 2011 03:00:02 +0100 http://www.medworm.com/index.php?rid=3546885&cid=t_161282_107_f&fid=36698&url=http%3A%2F%2Fminingdrugs.blogspot.com%2F2010%2F05%2Fmolecular-design-and-molecular-modeling.html After a recent question on Blue Obelisk Exchange and ChemPedia Lab about molecular drug design (see also cross-post) and a recent book about molecular modeling basics I thought it is time highlighting more information on that topic.Drug design principles, molecular modeling, and use in medicinal chemistry:C. Bissantz, B. Kuhn, and M. Stahl, A Medicinal Chemist’s Guide to Molecular Interactions, J. Med. Chem., 2010, Article ASAP. DOI 10.1021/jm100112jBioisosterism and bioisosteric design principle articles.J. H. Jensen, Molecular modeling basics, 2010.Summary slides about molecular modeling (quantum chemistry) of Noel O'Boyle: (Source: Mining Drug Space) Mining Drug Space blogs http://www.medworm.com/rss/comments.php?id=3546885 Sat, 08 May 2010 19:21:00 +0100 3546885 http://www.medworm.com/index.php?rid=2598478&cid=t_161282_149_f&fid=35784&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2FTheChemBlog%2F%7E3%2FlPKHW7XL9Qw%2F For the last few days I have been trying to figure out how I can do a simple Monte Carlo simulation on my computer without much success. In the last few months I have become convinced that by doing my own computer modeling I could probably avoid making a lot of unnecessary molecules.  Indeed, I see no reason why the notion hasn’t struck me in the same way the concept of checking a sample after a reaction for purity why should I check the reaction before I do it to see how well it might work? Firstly, it’s become pretty obvious that computational chemistry is a giant f.ing black box.  There are lots of force fields and data sets and letters followed by ** and shit and not a goddamn easy way to deal with ANY of it.  Let’s say I want to model a transition state, what do I... The Chem Blog blogs http://www.medworm.com/rss/comments.php?id=2598478 Tue, 14 Jul 2009 04:04:56 +0100 2598478 http://www.medworm.com/index.php?rid=1100289&cid=t_161282_149_f&fid=35780&url=http%3A%2F%2Fwalkerma.wordpress.com%2F2007%2F12%2F17%2Fuseful-site%2F Free computer tools in Structural Bioinformatics and Chemoinformatics (Source: one in ten thousand) one in ten thousand blogs http://www.medworm.com/rss/comments.php?id=1100289 Mon, 17 Dec 2007 20:35:30 +0100 1100289 http://www.medworm.com/index.php?rid=1147431&cid=t_161282_107_f&fid=36698&url=http%3A%2F%2Fminingdrugs.blogspot.com%2F2007%2F10%2Ffinding-job-in-cheminformatics-and.html From: jobs at ccl.net (do not send your application there!!!)To: jobs at ccl.netDate: Mon Sep 3 07:45:15 2007Subject: 07.09.03 Senior/Principal Scientist Molecular Modeling, Tibotec, Belgium Tibotec (http://www.tibotec.com) is a pharmaceutical research and development company with headquarters in Belgium and operating subsidiaries in the United States and Ireland. The company is a subsidiary of Johnson & Johnson. Tibotec is dedicated to the discovery and development of novel drugs for HIV/AIDS and other infectious diseases with the ultimate aim of enhancing and extending peoples lives.We currently are looking for a Senior or Principal Scientist Molecular Modeling and Cheminformatics, based at our headquarters in Mechelen, Belgium.In this function you will apply computational chemistry ... Mining Drug Space blogs http://www.medworm.com/rss/comments.php?id=1147431 Thu, 11 Oct 2007 19:29:00 +0100 1147431