Application of Overlapping Spheres Method for Low-energy Conformation Search to Coordination Compounds: Conformational Analysis of Copper(II) Complexes with 1 -[N-(tert-Butoxycarbonyl)amino]-2-hydroxymethylcyclopropane-1-carboxylic Acids

The overlapping spheres (OS) method, based on minimization of the overlapping volume of the Central sphere and the van der Waals volumes of neighbouring atoms, was applied to copper(II) mono-and bis-complexes with 1 -[N-(tertbutoxycarbonyl)amino]-2-hydroxy-methylcyclopropane-1-carboxylic acid, N-Boc-ACC-OH, in the quest for low-energy conformations. The Central sphere was situated in the geometrical centre of one kind of molecular fragments in the case of mono-complexes, and three kinds of molecular fragments in the case of bis-complexes; the radius of the sphere varied from 0.3 to 0.6 nm. Altogether 168 and 112 conformations of (SS)-and (SR)-isomers of mono-complex were obtained, respectively. The conformation with the lowest energy, obtained by the OS method, had the energy only 0.8 kJ mol-1 higher than the global minimum. By applying the OS method to bis-complexes of N-Boc-ACC-OH, a drop in the conformational energy up to 60 kJ mol-1 was achieved in one cycle of optimization

Application of Cluster Analysis in Search of Low-energy Conformations by the Overlapping Spheres Method

In order to achieve a general procedure for molecular fragmentation in the overlapping spheres (OS) method, aimed to search for low-energy conformations, cluster analysis (Ward’s method) was applied. The center of the central sphere was situated at the geometrical center of the larger of two clusters, i.e., molecular fragments. The new procedure was tested on three aliphatic hydrocarbon molecules with various degrees of branching, and on three diastereomers of copper(II) bis-chelates with 1-[N-(tert-butoxycarbonyl)amino]-2-hydroxymethylcyclopropane-1-carboxylic acid. The newly proposed procedure is more efficient than the old one (based on topological fragmentation) and is suitable for automation. However, Ward’s method offers little or no advantage for molecules possessing some kind of symmetry, yielding virtually identical fragments

The Grizzly, April 29, 1988

Alcohol Policy Discussed • Honorability Sought at Ursinus • Meet McCurdy! • Urisnus\u27 Own Oscar Winners • Come One, Come All! • Letters: Plagiarist Re-admitted?; Casey Causes Changes; Blast From the Past; Alcohol Education • Band to Perform • That Staiger Chemistry Not at all Overdue • PA Dutch Parsons • Emeritus Williamson • U.C. to Take on Trenton State in Lax Showdown Tonight • Baseball on 6-game Win Streak • Men Backhand W.M. and Albright for U.C. Victory • Tennis Women End Season 6-4 • New Football Mentor • Goldberg Finds Student Athletes • Young\u27s Notes for You • Medieval Fest at College Aids Handicapped • Final Exam Schedulehttps://digitalcommons.ursinus.edu/grizzlynews/1213/thumbnail.jp

The Grizzly, December 4, 1987

Get a Grip on Handel • Aggressive Couple to Move • Letter: USGA Concerned with Fund Allocation • Wismer Move Official • Christmas Festivities Planned for Campus • Musser Plans Dinner • Ursinus Campus: Not What it Used to Be • Matters Successful • New Attitude Turns Ladies\u27 Fortune • Ursinus Welcomes Chang Back to College Campus • New Club in Spring • Home Streak Making Hoopla • Take a Realistic Look at the Job Market • All-American Honors for Field Hockey\u27s Dicton and Johnson • V-Baller Honored • Gymnasts Open Season • Scholars Gain All-ECAC • Walk This Way, Says Davidson • Concert Last in Forum Series • Don we Now Our Football Apparel • Dee Shares Business Ventures • Springsteen Sings In New Style • Limited Firebreathing for Lionarons\u27 Dragons • Final Exam Schedulehttps://digitalcommons.ursinus.edu/grizzlynews/1201/thumbnail.jp

A peptide factor secreted by Staphylococcus pseudintermedius exhibits properties of both bacteriocins and virulence factors

Staphylococcus pseudintermedius is a common commensal bacterium colonizing the skin and mucosal surfaces of household animals. However, it has recently emerged as a dangerous opportunistic pathogen, comparable to S. aureus for humans. The epidemiological situation is further complicated by the increasing number of methicillin-resistant S. pseudintermedius infections and evidence of gene transmission driving antibiotic resistance between staphylococci colonizing human and zoonotic hosts. In the present study, we describe a unique peptide, BacSp222, that possesses features characteristic of both bacteriocins and virulence factors. BacSp222 is secreted in high quantities by S. pseudintermedius strain 222 isolated from dog skin lesions. This linear, fifty-amino-acid highly cationic peptide is plasmid-encoded and does not exhibit significant sequence similarities to any other known peptides or proteins. BacSp222 kills gram-positive bacteria (at doses ranging from 0.1 to several micromol/l) but also demonstrates significant cytotoxic activities towards eukaryotic cells at slightly higher concentrations. Moreover, at nanomolar concentrations, the peptide also possesses modulatory properties, efficiently enhancing interferon gamma-induced nitric oxide release in murine macrophage-like cell lines. BacSp222 appears to be one of the first examples of multifunctional peptides that breaks the convention of splitting bacteriocins and virulence factors into two unrelated groups

The Grizzly, February 26, 1988

Art Expo • Patterns Campaign Nears Completion • Is He a Dummy or Isn\u27t He? • Patterns Campaign Nears Completion • Editorial: Boo! Hiss! to Prof. Epistle • Letter: Doughty to Grizzly Editor - Kiss Off; Get a Room; Cookbooks Stew Students • Zimmers Open Hearts • Curious George to the Rescue • Teams Sport Banner Seasons • Lady Bears Net Successful Record • Wrestlers Reaching Peak • The Grizzly Proudly Salutes Our Bear Pack Champions • Bears Making Tracks • Harrison Floating on Cloud Nine • Ensemble Enchanting • Projected Art Center Plans • Air Band Acts Wow Wismer Crowdhttps://digitalcommons.ursinus.edu/grizzlynews/1206/thumbnail.jp

The Grizzly, October 16, 1987

Campus Crackdown Affects All • Police to Halt Under-Age Drinking • Rafuse Paint Crew: Loud, Leering and Surly? • Students Study Abroad • Musser Returns to Dark Ages • Letter: Grizzly Errs • G.E. Attends U.C. Luncheon • The International Job Scene • Commuter Communication Gap • Bears Hope for Winning Season • Soccer Sinks Washington • Athlete of the Week: Walder Forwards Record • Meet the 1987 Homecoming Queen Candidates • Football to Face Gettysburg • Hockey Halted by West Chester • Myrin Catalog System On Line • Busie Body Needs a Bodyhttps://digitalcommons.ursinus.edu/grizzlynews/1196/thumbnail.jp

The Grizzly, November 9, 1987

proTheatre Perfects Production • Balloon Bombings Banned • Norman Pearlstine Addresses Problems Associated with the U.S. Free Press • Letters: Beautifying Campus?; In One Ear, Out the Other • Rolling Stone Celebrates 20th Year • Iran Source of Conflict in Dialogue Discussion • Calix Relates Salvadorian Horrors • Notes: Room Policy Changed; Apartheid Subject of Forum; Discussion Includes Pretzels!; Myths to be Explained • Ursinus Not Affected by Stock Market Crash: Others Not as Lucky • Pray TV Damages Churches • UC Robs Team of Championship • Error Prone Bears Drop Another • Early Bowl Picture Thickens • Bears Battle Tough Season • Ursinus \u27Mers Open Season • Bear Pack Finishes Strong • Tri Lambda: Organization for Life Long Learners • Musser: The Year After • Get in The Real World Get the Grizzly Network • Busie Bodys Display Fancy Bodies • Welcome to the Greek Life: Congratulations 1987 Pledges • Phonathons Prove Successful: $30,000 Raised • Student Applauds Washington Semester • Seniors: Where Are You? • November Red and Gold Days • Eshbach Awards Winners • CAB Learns New Ideas • New Equipment Upgrades Dept.https://digitalcommons.ursinus.edu/grizzlynews/1198/thumbnail.jp

The Grizzly, September 25, 1987

Wild Weekend: Tippler Topples, Vandals Varnish, Class Cutters Cavort • Sororities to Begin Formal Rushing Season • Freshmen Find Fun on Campus • Letters: Unholy Parent\u27s Day Irks Jews; Old Men\u27s Life Bad News; Students Have Bills to Pay, Too • Freshman AIDS Orientation • Domestic Violence an Issue • Cameron a Pro Habla-ing • House Bill 749 • Victorious Volleyballers • Soccer\u27s Hoover Earns Athlete of the Week • Football Falls to F&M • Scabs to Score for NFL? • Cross Country Running to the Top • Hockey Lashes LaSalle • Busie Bodys Rehearse • Lantern Announces Deadline • All Greeks Not Geeks • Nautical Natives Sailing with Club Revival • Fat Fear: Freshman Fifteen Thickens Frosh • Ills a Problem Already • E-burg Offers Basic Grub • It\u27s Your Future • CAB Gets Some Public Relations • As Members Drop, the Show Must Go On • Entertainment: Ursinus Stylehttps://digitalcommons.ursinus.edu/grizzlynews/1193/thumbnail.jp

PDBe: towards reusable data delivery infrastructure at protein data bank in Europe

© 2017 The Authors. Published by OUP. This is an open access article available under a Creative Commons licence. The published version can be accessed at the following link on the publisher’s website: https://doi.org/10.1093/nar/gkx1070The Protein Data Bank in Europe (PDBe, pdbe.org) is actively engaged in the deposition, annotation, remediation, enrichment and dissemination of macromolecular structure data. This paper describes new developments and improvements at PDBe addressing three challenging areas: data enrichment, data dissemination and functional reusability. New features of the PDBe Web site are discussed, including a context dependent menu providing links to raw experimental data and improved presentation of structures solved by hybrid methods. The paper also summarizes the features of the LiteMol suite, which is a set of services enabling fast and interactive 3D visualization of structures, with associated experimental maps, annotations and quality assessment information. We introduce a library of Web components which can be easily reused to port data and functionality available at PDBe to other services. We also introduce updates to the SIFTS resource which maps PDB data to other bioinformatics resources, and the PDBe REST API.Wellcome Trust [104948]; UK Biotechnology and Biological Sciences Research Council [BB/M011674/1, BB/N019172/1, BB/M020347/1]; European Union [284209]; European Molecular Biology Laboratory (EMBL). Funding for open access charge: EMBL.Published versio