protein and antibody modeling molecular modeling and simulations cheminformatics and qsar methods development and deployment major new features in moe 2015.10 protein protein docking integrated alignment consensus and superposition in the sequence editor distributed pharmacophore searching covalent docking and electron density docking extended h ckel descriptors and pka model 13c nmr analysis major new features in psilo 2015.06 domain based clustering of pdb structures compatibility of psilo with interpro scan 5 optional web server encryption to ensure extra security user group meeting european ugm & conferencemay 16 19 2017copenhagen denmark north american ugm & conferencejune 21 24 2016montreal canada journal articles assessment of fully automated antibody homology modeling protocols in molecular operating environmentjohannes k. x. maier and paul labutewe present a method for automatic modeling of the fv region of an immunoglobulin based upon the use of a precompiled antibody x ray structure database which serves as a source of framework and hypervariable region structural templates that are grafted together . we applied this method on common desktop hardware to the second antibody modeling assessment ama ii target structures as well as an experimental specialized cdr h3 loop modeling method . the results of the computational structure predictions will be presented and discussed . proteins 2014 82 1599 1610 . doi 10.1002 prot .24576 a cavity corrected 3d rism functional for accurate solvation free energiesjean fran ois truchon b. montgomery pettitt and paul labutewe show that an ng bridge function modified version of the three dimensional reference interaction site model 3d rism ngb solvation free energy method can accurately predict the hydration free energy hfe of a set of 504 organic molecules . j. chem . theory comput . 2014 article asap doi 10.1021 ct4009359 identifying structural domains of proteins using clusteringhoward j feldmanthis study presents a novel clustering based approach to domain identification which works equally well on individual chains or entire complexes . the method is competitive with others achieving 70 % agreement with scop on a large non redundant data set and 80 % on a set more heavily weighted in multi domain proteins on which both scop and cath agree . bmc bioinformatics 2012 13 286 doi 10.1186 1471 2105 13 286 variability in docking success rates due to dataset preparationc . r. corbeil c. i. williams and p. labutethe moe software with the newly developed gbvi wsa dg scoring function is used throughout the study . for 80 % of the astex targets the moe docker produces a top scoring pose within 2 of the x ray structure . for 91 % of the targets a pose within 2 of the x ray structure is produced in the top 30 poses . j comput aided mol des 2012 26 6 pp 775 786 more articles upcoming workshops october 18 2016 boston areastructure based drug design and ligand modificationadvanced structure based drug designoctober 19 2016 boston areaantibody modeling and protein engineering in moebiologics modeling protein alignments advanced protein modeling and dockingoctober 20 2016 baseladvanced structure based drug designorganizing structural project data and protein family modelingnovember 09 2016 san francisco areastructure based drug design and ligand modificationadvanced structure based drug designnovember 10 2016 san francisco areaantibody modeling and protein engineering in moebiologics modeling protein alignments advanced protein modeling and dockingdecember 01 2016 cambridgestructure based drug design and ligand modificationadvanced structure based drug design more workshops in north america more workshops in europe upcoming events oct 31 nov 04 2016 lisbon portugalpegs europenov 13 15 2016 malm & ouml swedenpsdi 2016dec 11 15 2016 san diego caantibody engineering & therapeutics 2016jan 09 13 2017 san diego capeptalk the protein science weekapr 02 06 2017 san francisco caacs spring meeting & exposition more events svl exchange the scientific vector language svl code exchange is a site for the moe user community . svl exchange news july 19 2016 chemical computing group announces the winners of the comp ccg excellence awards for the fall 2016 acs national meeting july 19 2016 chemical computing group announces the winners of the medi ccg excellence awards for the fall 2016 acs national meeting february 11 2016 chemical computing group announces the winners of the comp ccg excellence awards for the spring 2016 acs national meeting february 11 2016 chemical computing group announces the winners of the medi ccg excellence awards for the spring 2016 acs national meeting december 21 2015 chemical computing group releases the new version of molecular operating environment moe moe 2015.10 august 14 2015 chemical computing group releases the new version of its protein structure database system psilo 2015.06 more news tweets by ccg moe site map legal notice