APPLICATIONS

NEC Corporation today announced the launch of a molecular dynamics computational server, NEC Express5800/MD Server in Japan. This new server reduces processing time of molecular dynamics simulation with a dedicated computation board "MD Engine" that processes time-consuming computation, nonbonded interactions at high speed. This server is highly suited for new drug development. For new drug development, in silico screening; screening of candidate drug that affects target protein using simulation, such as the molecular dynamics (MD) simulation, is more important, instead of the conventional method using experimental screening. However, its use had been limited to the basic researches since determining molecular structure of target protein and estimating interactions between protein and candidate drug require a vast amount of computation time ranging from days to months. "MD Engine" is specialized in high-speed processing of programs dedicated for molecular dynamics simulation. NEC will actively combine its expertise in simulation technology and know-how in the biology field, and will actively develop solutions to promote new (in silico) drug discovery aided by computer simulation. Features of the new products are: 1. Dedicated computation board for high-speed computations of nonbonded interactions Simulation time has been dramatically reduced by an embedded "MD Engine," a dedicated computation board for high-speed computation of nonbonded interactions such as coulomb force and intermolecular force that account for more than 99% in many cases of molecular dynamics simulation. It realizes as approximately 340 times as fast speed compared to MD computation on a conventional PC server. 2. Highly accurate calculation without cutoff Calculation on a molecule can be done with high accuracy because nonbonded interactions can be calculated without cutoff; a method of omitting a calculation of nonbonded interactions between long distance atoms, which is normally applied to reduce the computation time. This restrains the outbreak of simulation errors such as decomposition of molecule or illegal conformation during the calculation. 3. Supporting de-facto standard MD program with an integrated operation environment Supports AMBER: de-facto standard molecular dynamics simulation program and provides its post-processing tool (sold separately). This tool enables users to execute programs on the MD Server from a client PC, and shows the results on the graphic display. In addition, its dedicated library function empowers the user's original molecular dynamics programs. 4. Reliable support system All the MD Server-related developments including standard programs such as AMBER, a dedicated board and a library, are conducted by NEC. Worldwide support system and more than 400 of maintenance centers domestically, which is the largest number in the industry, are available to support users. They also provide technical support in applying the MD Server to users' original molecular dynamic programs. The new product's hardware price starts at 3,400,000 yen (tax exclusive) for the smallest configuration, and the shipping starts on November 30, 2005. NEC expects 1,500 system sales in next three years. Post-genome research such as determining structure of protein and unraveling reaction mechanism is cast a spotlight on, after the completion of decoding of the human genome. Especially. developing new drugs that affects target protein is strongly promoted by pharmaceutical industry. This development has been done by experimental method through a trial and error process. However, to reduce a period and cost, many industries try to introduce in silico drug discovery system. NEC has been committed to the research and development in high-precision, high-speed simulation technologies related to interactions between protein and other chemical compounds, and believes in realizing the practical in silico drug discovery system. The new MD Server will realize the long-time challenges, reduced time and higher precision of computation, and will further support the R&D activities in the area of biology.