From owner-chemistry@ccl.net Tue Dec 22 06:22:01 2015 From: "Goedele Roos groos(!)vub.ac.be" To: CCL Subject: CCL: virtual winter school of computational chemsitry 2016 Message-Id: <-51944-151222061945-31133-RX9hCPcQcyvQd6rHwJRhqA]*[server.ccl.net> X-Original-From: Goedele Roos Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="ISO-8859-1" Date: Tue, 22 Dec 2015 12:18:15 +0100 MIME-Version: 1.0 Sent to CCL by: Goedele Roos [groos[A]vub.ac.be] Dear CCL mmebers, The next online 'Winter school of Computational Chemistry' will take place 3-9 February 2016. It includes virtual lectures, with a special focus on educational training sessions. Our speakers will provide background theoretical information for young scientists (PhD/post-doc). The format of the lectures include an online, live virtual conference, where participants can attend the talk and even ask questions. Participants *need to register* in order to get a login granting access to the secured website, forum and the E-presentations. Registration is FREE but mandatory. Furthermore, participants are encouraged to upload their work as a Single Figure Presentation (SFP) on the secured forum. See http://winterschool.cc/ for registration details, the speaker list and more. The previous online winter school of Computational Chemistry took place in February 2015 and was visited by about 250 participants from 53 countries > from all over the world. Best regards, Goedele Roos, on behalf of the Organizing committee _____________________________ Goedele Roos, PhD Structure et Fonction des Membranes Biologiques http://sfmb.ulb.ac.be/ Université Libre de Bruxelles, Building BC, room 1C4103 Bld du Triomphe B-1050 Bruxelles Belgium Phone : 32-2-650 2049 Fax : 32-2-650 5382 E-mail: groos#%#vub.ac.be From owner-chemistry@ccl.net Tue Dec 22 08:58:00 2015 From: "Raul Alvarez ralvarez\a/chemcomp.com" To: CCL Subject: CCL: CCG releases MOE 2015.10 with Protein-Protein Docking Message-Id: <-51945-151222085504-25356-6hzGHBHSjCzGbCJ5wTw4ug*o*server.ccl.net> X-Original-From: "Raul Alvarez" Date: Tue, 22 Dec 2015 08:55:03 -0500 Sent to CCL by: "Raul Alvarez" [ralvarez^^chemcomp.com] We are pleased to announce the 2015 release of the Molecular Operating Environment (MOE). The 2015.10 version of MOE contains user interface enhancements for protein modeling and new scientific applications for computer-aided molecular design. Additional features in MOE 2015.10 include domain-based protein template searches for more accurate homology models, multimer support for MOE Project and a protocol for running MOE on the cloud. To request a free trial of MOE 2015.10 or for additional information, please contact: Raul Alvarez, Sr. Marketing Manager, ralvarez~!~chemcomp.com ======================================================= NEW & ENHANCED FEATURES IN MOE 2015.10 ======================================================= * Protein-Protein Docking - Generate docked poses using FFT followed by all atom minimization - Define receptor and ligand sites to focus docking - Automatically detect antibody CDR sites * Integrated Alignment, Consensus and Superposition in the Sequence Editor - Manipulate multimeric protein sequences using split side-by-side Sequence Editor panes - Use dendrograms to visualize pairwise similarity, identity and RMSD relationships - Select residues based on plotted values using resizable sequence editor plots * Distributed Pharmacophore Searching - Run pharmacophore searches on a cluster directly from MOE GUI - Perform fast corporate database searches - Access multiple databases stored on a central server * Covalent Docking and Electron Density Docking - Use reaction-based organic transformations to covalently docking - Minimize ligand strain energy while maximizing ligand fit to electron density - Run docking through an enhanced streamlined scenario-based interface * Extended Hckel Descriptors and pKa Model - Compute molecular properties such as logP, logS and molar refractivity - Determine populations of ligand protonation states at a given pH - Calculate the pKa and pKb of small molecules * 13C NMR Analysis - Apply QM conformation refinement to calculate 13C NMR shieldings - Convert computed shieldings and predict 13C NMR chemical shifts - Compare computed chemical shifts to experimental shifts for structure determination ======================================================== Key application areas in MOE: http://www.chemcomp.com/software.htm Structure-Based Design - Fragment-Based Design - Pharmacophore Discovery - Medicinal Chemistry Applications - Biologics Applications - Protein and Antibody Modeling - Molecular Modeling and Simulations - Cheminformatics & QSAR ======================================================== Raul Alvarez Senior Marketing Manager Chemical Computing Group T. + 1 (514) 393-1055 | F. +1 (514) 874-9538 ralvarez~!~chemcomp.com | www.chemcomp.com