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Hex is an interactive protein docking and molecular superposition program, written by Dave Ritchie . Hex understands protein and DNA structures in PDB format, and it can also read small-molecule SDF files. As of December 2015, there have been over 40,000 downloads.

protein docking molecular superposition

Hex will run on most Windows-XP , Linux and Mac OS X PCs. The recent versions now include CUDA support for Nvidia GPUs . On a modern workstation, docking times range from a few minutes or less when the search is constrained to known binding sites, to about half an hour for a blind global search (or just a few seconds with CUDA) . On multi-processor Linux systems, docking calculation times can be reduced in almost direct proportion to the number of CPUs and GPUs used. The calculations can be accelerated by using an optional disc cache (strongly recommended) of about 1 GB of disc space.

Windows-XP Linux Mac OS X now include CUDA support for Nvidia GPUs (or just a few seconds with CUDA)

For Academic and Governmental users, a runtime version of Hex may be downloaded free of charge. You are asked only to comply with a wordy, but mostly harmless, licence agreement. Corporate users may also download the software for evaluation, although prior agreement with the author is required if the program is to be used for profit.

The User Manual is included in the software installation, and is also available here:

The basic installation includes some examples. A more extensive set of docking test cases can be obtained from Zhiping Weng's Docking Benchmark .

If you wish to try Hex without downloading the actual program, please use the link below to access the on-line docking server. With our new GPU-based code, a typical docking job takes about 5 minutes 15 seconds on our server.

The "Sam" (symmetry assembler) program uses the Hex polar Fourier correlation technique to build symmetrical protein complexes with any of the naturally occurring point group symmetries (Cn, Dn, T, O, and I). Check it out!

KBDOCK is a database of all known structural domain-domain interaction, built directly from the PDB and Pfam (2013 snapshots). If structural homologues exist for your docking target, KBDOCK might be able to help! If KBDOCK finds homology templates, it can also be used as a handy way to launch a docking job with HexServer.

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A repetiteur can be a fulfilling and immensely satisfying job. Repetiteur, accompanist and teacher Kevin Thraves has enjoyed a highly successful career, and here he writes an illuminating article on the prerequisites of this demanding role.

As Head of Music Staff in the School of Vocal Studies and Opera at the Royal Northern College of Music in Manchester, one of my main responsibilities is to oversee and tutor the postgraduate repetiteur students.

Many concert pianists, accompanists and piano teachers often do not know what the job of an operatic repetiteur actually entails. Even regular audience members who attend the opera might not fully appreciate what the job of a repetiteur actually involves. There is little information and practical advice available regarding the training and the skills required to work as a repetiteur, and many musicians do not fully realise that the role of a repetiteur is one of the most varied, enjoyable and gratifying areas of all musical activity.

A repetiteur is a highly skilled pianist whose main work generally takes place in a rehearsal studio of an opera house. Requiring a broad range of performance and musicianship skills, an operatic repetiteur not only needs to have a solid and confident keyboard technique (enabling them to play the most complicated operatic scores), but they also require a good working knowledge and have the confidence to coach singers in a variety of languages – English, Italian, German and French (and sometimes Russian and Czech). A repetiteur is required to offer historically correct instruction in musical style during the rehearsal or vocal coaching process, correct musical and linguistic inaccuracies and often has to assist the conductor by taking notes on their behalf during the stage and orchestra rehearsals.

Repetiteurs are often required to play other keyboard instruments in rehearsals and performances, such as the harpsichord, fortepiano or celeste. They also need excellent sight-reading skills, and, more importantly, the skill to be able to learn music quickly with a good understanding of the full orchestral score they are required to play. It is not a career for concert pianists who are perhaps interested in public recognition and fame, but it is one of the most rewarding for those pianists who enjoy being involved in collaborative work with a dynamic and creative team, often working alongside more than one hundred people at a time. Repetiteurs need robust teaching principles and the skills to impart the necessary musical coaching, training and directional aspects of their job. They also need agreeable communication and interpersonal skills, patience, and the ability to stay calm in pressured environments.

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