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|
method="get">
|
|||
|
|
<div role="search">
|
|||
|
|
<label class="usa-sr-only" for="search-form">Search NIST</label>
|
|||
|
|
<input class="usa-input" id="search-form" type="search" name="s" placeholder="Search NIST" required="" maxlength="128">
|
|||
|
|
<button class="usa-button" type="submit"><img src="/libraries/nist-component-library/dist/img/usa-icons-bg/search--white.svg" class="usa-search__submit-icon" alt="Search"></button>
|
|||
|
|
</div>
|
|||
|
|
</form>
|
|||
|
|
</div>
|
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|
|
<div class="grid-col-auto padding-left-1">
|
|||
|
|
<button class="usa-menu-btn">Menu</button>
|
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|
|
</div>
|
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|
|
</div>
|
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|
|
</div>
|
|||
|
|
|
|||
|
|
|
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|
|
|
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|
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|
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|
|
<nav aria-label="Primary navigation" class="usa-nav">
|
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|
|
<div class="usa-nav__inner">
|
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|
|
<button class="usa-nav__close">Close</button>
|
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|
|
<ul class="usa-nav__primary usa-accordion">
|
|||
|
|
<li class="usa-nav__primary-item">
|
|||
|
|
<a class="usa-nav__link" href="/publications">Publications</a>
|
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|
|
</li>
|
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|
|
<li class="usa-nav__primary-item">
|
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|
|
<button class="usa-accordion__button usa-nav__link" aria-expanded="false" aria-controls="primary_menu-2"><span>What We Do</span></button>
|
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<div id="primary_menu-2" class="usa-nav__submenu usa-megamenu">
|
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|
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<div class="grid-row">
|
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<div class="tablet:grid-col-fill"><ul class="usa-nav__submenu-list">
|
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|
|
<li class="usa-nav__submenu-item">
|
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|
|
<a href="/topics" class="usa-nav__link">All Topics</a>
|
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|
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</li>
|
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|
|
<li class="usa-nav__submenu-item">
|
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|
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<a href="/advanced-communications" class="usa-nav__link">Advanced communications</a>
|
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|
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</li>
|
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<li class="usa-nav__submenu-item">
|
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|
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<a href="/artificial-intelligence" class="usa-nav__link">Artificial intelligence</a>
|
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|
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</li>
|
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|
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<li class="usa-nav__submenu-item">
|
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|
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<a href="/bioscience" class="usa-nav__link">Bioscience</a>
|
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|
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</li>
|
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|
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<li class="usa-nav__submenu-item">
|
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|
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<a href="/buildings-construction" class="usa-nav__link">Buildings and construction</a>
|
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</li>
|
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<li class="usa-nav__submenu-item">
|
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<a href="/chemistry" class="usa-nav__link">Chemistry</a>
|
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|
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</li>
|
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<li class="usa-nav__submenu-item">
|
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|
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<a href="/cybersecurity" class="usa-nav__link">Cybersecurity</a>
|
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|
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</li>
|
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<li class="usa-nav__submenu-item">
|
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<a href="/electronics" class="usa-nav__link">Electronics</a>
|
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</li>
|
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<li class="usa-nav__submenu-item">
|
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<a href="/energy" class="usa-nav__link">Energy</a>
|
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|
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</li>
|
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</ul></div><div class="column-break tablet:grid-col-fill"><ul class="usa-nav__submenu-list">
|
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<li class="usa-nav__submenu-item">
|
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<a href="/environment" class="usa-nav__link">Environment</a>
|
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|
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</li>
|
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|
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<li class="usa-nav__submenu-item">
|
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|
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<a href="/fire" class="usa-nav__link">Fire</a>
|
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|
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</li>
|
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|
|
<li class="usa-nav__submenu-item">
|
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|
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<a href="/forensic-science" class="usa-nav__link">Forensic science</a>
|
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|
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</li>
|
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|
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<li class="usa-nav__submenu-item">
|
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<a href="/health" class="usa-nav__link">Health</a>
|
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|
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</li>
|
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<li class="usa-nav__submenu-item">
|
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|
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<a href="/information-technology" class="usa-nav__link">Information technology</a>
|
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|
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</li>
|
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|
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<li class="usa-nav__submenu-item">
|
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|
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<a href="/infrastructure" class="usa-nav__link">Infrastructure</a>
|
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|
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</li>
|
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|
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<li class="usa-nav__submenu-item">
|
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|
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<a href="/manufacturing" class="usa-nav__link">Manufacturing</a>
|
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|
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</li>
|
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|
|
<li class="usa-nav__submenu-item">
|
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|
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<a href="/materials" class="usa-nav__link">Materials</a>
|
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|
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</li>
|
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|
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<li class="usa-nav__submenu-item">
|
|||
|
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<a href="/mathematics-statistics" class="usa-nav__link">Mathematics and statistics</a>
|
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|
|
</li>
|
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|
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</ul></div><div class="column-break tablet:grid-col-fill"><ul class="usa-nav__submenu-list">
|
|||
|
|
<li class="usa-nav__submenu-item">
|
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|
|
<a href="/metrology" class="usa-nav__link">Metrology</a>
|
|||
|
|
</li>
|
|||
|
|
<li class="usa-nav__submenu-item">
|
|||
|
|
<a href="/nanotechnology" class="usa-nav__link">Nanotechnology</a>
|
|||
|
|
</li>
|
|||
|
|
<li class="usa-nav__submenu-item">
|
|||
|
|
<a href="/neutron-research" class="usa-nav__link">Neutron research</a>
|
|||
|
|
</li>
|
|||
|
|
<li class="usa-nav__submenu-item">
|
|||
|
|
<a href="/performance-excellence" class="usa-nav__link">Performance excellence</a>
|
|||
|
|
</li>
|
|||
|
|
<li class="usa-nav__submenu-item">
|
|||
|
|
<a href="/physics" class="usa-nav__link">Physics</a>
|
|||
|
|
</li>
|
|||
|
|
<li class="usa-nav__submenu-item">
|
|||
|
|
<a href="/public-safety" class="usa-nav__link">Public safety</a>
|
|||
|
|
</li>
|
|||
|
|
<li class="usa-nav__submenu-item">
|
|||
|
|
<a href="/quantum-information-science" class="usa-nav__link">Quantum information science</a>
|
|||
|
|
</li>
|
|||
|
|
<li class="usa-nav__submenu-item">
|
|||
|
|
<a href="/resilience" class="usa-nav__link">Resilience</a>
|
|||
|
|
</li>
|
|||
|
|
<li class="usa-nav__submenu-item">
|
|||
|
|
<a href="/standards" class="usa-nav__link">Standards</a>
|
|||
|
|
</li>
|
|||
|
|
<li class="usa-nav__submenu-item">
|
|||
|
|
<a href="/transportation" class="usa-nav__link">Transportation</a>
|
|||
|
|
</li>
|
|||
|
|
</ul>
|
|||
|
|
</div>
|
|||
|
|
</div>
|
|||
|
|
</div>
|
|||
|
|
</li>
|
|||
|
|
<li class="usa-nav__primary-item">
|
|||
|
|
<button class="usa-accordion__button usa-nav__link" aria-expanded="false" aria-controls="primary_menu-3"><span>Labs & Major Programs</span></button>
|
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|
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<div id="primary_menu-3" class="usa-nav__submenu usa-megamenu">
|
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|
|
<div class="grid-row">
|
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|
|
<div class="tablet:grid-col-fill"><ul class="usa-nav__submenu-list">
|
|||
|
|
<li class="usa-nav__submenu-item">
|
|||
|
|
<a href="/adlp" class="usa-nav__link">Assoc Director of Laboratory Programs</a>
|
|||
|
|
</li>
|
|||
|
|
<li class="usa-nav__submenu-item">
|
|||
|
|
<a href="/laboratories" class="usa-nav__link">Laboratories</a>
|
|||
|
|
<ul class="usa-nav__submenu-list">
|
|||
|
|
<li>
|
|||
|
|
<a href="/ctl" class="usa-nav__link">Communications Technology Laboratory</a>
|
|||
|
|
</li>
|
|||
|
|
<li>
|
|||
|
|
<a href="/el" class="usa-nav__link">Engineering Laboratory</a>
|
|||
|
|
</li>
|
|||
|
|
<li>
|
|||
|
|
<a href="/itl" class="usa-nav__link">Information Technology Laboratory</a>
|
|||
|
|
</li>
|
|||
|
|
<li>
|
|||
|
|
<a href="/mml" class="usa-nav__link">Material Measurement Laboratory</a>
|
|||
|
|
</li>
|
|||
|
|
<li>
|
|||
|
|
<a href="/pml" class="usa-nav__link">Physical Measurement Laboratory</a>
|
|||
|
|
</li>
|
|||
|
|
</ul>
|
|||
|
|
</li>
|
|||
|
|
</ul></div><div class="column-break tablet:grid-col-fill"><ul class="usa-nav__submenu-list">
|
|||
|
|
<li class="usa-nav__submenu-item">
|
|||
|
|
<a href="/user-facilities" class="usa-nav__link">User Facilities</a>
|
|||
|
|
<ul class="usa-nav__submenu-list">
|
|||
|
|
<li>
|
|||
|
|
<a href="/ncnr" class="usa-nav__link">NIST Center for Neutron Research</a>
|
|||
|
|
</li>
|
|||
|
|
<li>
|
|||
|
|
<a href="/cnst" class="usa-nav__link">CNST NanoFab</a>
|
|||
|
|
</li>
|
|||
|
|
</ul>
|
|||
|
|
</li>
|
|||
|
|
<li class="usa-nav__submenu-item">
|
|||
|
|
<a href="/labs-major-programs/research-test-beds" class="usa-nav__link">Research Test Beds</a>
|
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|
|
</li>
|
|||
|
|
<li class="usa-nav__submenu-item">
|
|||
|
|
<a href="/laboratories/projects-programs" class="usa-nav__link">Research Projects</a>
|
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|
|
</li>
|
|||
|
|
<li class="usa-nav__submenu-item">
|
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|
|
<a href="/laboratories/tools-instruments" class="usa-nav__link">Tools & Instruments</a>
|
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|
|
</li>
|
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|
|
</ul></div><div class="column-break tablet:grid-col-fill"><ul class="usa-nav__submenu-list">
|
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|
|
<li class="usa-nav__submenu-item">
|
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|
|
<a href="/major-programs" class="usa-nav__link">Major Programs</a>
|
|||
|
|
<ul class="usa-nav__submenu-list">
|
|||
|
|
<li>
|
|||
|
|
<a href="/baldrige" class="usa-nav__link">Baldrige Performance Excellence Program</a>
|
|||
|
|
</li>
|
|||
|
|
<li>
|
|||
|
|
<a href="/chips" class="usa-nav__link">CHIPS for America Initiative</a>
|
|||
|
|
</li>
|
|||
|
|
<li>
|
|||
|
|
<a href="/mep" class="usa-nav__link">Manufacturing Extension Partnership (MEP)</a>
|
|||
|
|
</li>
|
|||
|
|
<li>
|
|||
|
|
<a href="/oam" class="usa-nav__link">Office of Advanced Manufacturing</a>
|
|||
|
|
</li>
|
|||
|
|
<li>
|
|||
|
|
<a href="/spo" class="usa-nav__link">Special Programs Office</a>
|
|||
|
|
</li>
|
|||
|
|
<li>
|
|||
|
|
<a href="/tpo" class="usa-nav__link">Technology Partnerships Office</a>
|
|||
|
|
</li>
|
|||
|
|
</ul>
|
|||
|
|
</li>
|
|||
|
|
</ul>
|
|||
|
|
</div>
|
|||
|
|
</div>
|
|||
|
|
</div>
|
|||
|
|
</li>
|
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|
|
<li class="usa-nav__primary-item">
|
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|
|
<button class="usa-accordion__button usa-nav__link" aria-expanded="false" aria-controls="primary_menu-4"><span>Services & Resources</span></button>
|
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|
|
<div id="primary_menu-4" class="usa-nav__submenu usa-megamenu">
|
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|
|
<div class="grid-row">
|
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|
|
<div class="tablet:grid-col-fill"><ul class="usa-nav__submenu-list">
|
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|
|
<li class="usa-nav__submenu-item">
|
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|
|
<a href="/content/standards-measurements" class="usa-nav__link">Standards and Measurements</a>
|
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|
|
<ul class="usa-nav__submenu-list">
|
|||
|
|
<li>
|
|||
|
|
<a href="/calibrations" class="usa-nav__link">Calibration Services</a>
|
|||
|
|
</li>
|
|||
|
|
<li>
|
|||
|
|
<a href="/nvlap" class="usa-nav__link">Laboratory Accreditation (NVLAP)</a>
|
|||
|
|
</li>
|
|||
|
|
<li>
|
|||
|
|
<a href="/nist-quality-system" class="usa-nav__link">Quality System</a>
|
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|
|
</li>
|
|||
|
|
<li>
|
|||
|
|
<a href="/srm" class="usa-nav__link">Standard Reference Materials (SRMs)</a>
|
|||
|
|
</li>
|
|||
|
|
<li>
|
|||
|
|
<a href="/sri" class="usa-nav__link">Standard Reference Instruments (SRIs)</a>
|
|||
|
|
</li>
|
|||
|
|
<li>
|
|||
|
|
<a href="/standardsgov" class="usa-nav__link">Standards.gov</a>
|
|||
|
|
</li>
|
|||
|
|
<li>
|
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|
|
<a href="/pml/time-and-frequency-division/time-services" class="usa-nav__link">Time Services</a>
|
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|
|
</li>
|
|||
|
|
<li>
|
|||
|
|
<a href="/pml/owm" class="usa-nav__link">Office of Weights and Measures</a>
|
|||
|
|
</li>
|
|||
|
|
</ul>
|
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|
|
</li>
|
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|
|
</ul></div><div class="column-break tablet:grid-col-fill"><ul class="usa-nav__submenu-list">
|
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|
|
<li class="usa-nav__submenu-item">
|
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|
|
<a href="/services-resources/software" class="usa-nav__link">Software</a>
|
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|
|
</li>
|
|||
|
|
<li class="usa-nav__submenu-item">
|
|||
|
|
<a href="/data" class="usa-nav__link">Data</a>
|
|||
|
|
<ul class="usa-nav__submenu-list">
|
|||
|
|
<li>
|
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|
|
<a href="https://webbook.nist.gov/chemistry/" class="usa-nav__link">Chemistry WebBook</a>
|
|||
|
|
</li>
|
|||
|
|
<li>
|
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|
|
<a href="https://nvd.nist.gov/" class="usa-nav__link">National Vulnerability Database</a>
|
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|
|
</li>
|
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|
|
<li>
|
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|
|
<a href="/pml/productsservices/physical-reference-data" class="usa-nav__link">Physical Reference Data</a>
|
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|
|
</li>
|
|||
|
|
<li>
|
|||
|
|
<a href="/srd" class="usa-nav__link">Standard Reference Data (SRD)</a>
|
|||
|
|
</li>
|
|||
|
|
</ul>
|
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|
|
</li>
|
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|
|
<li class="usa-nav__submenu-item">
|
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|
|
<a href="https://shop.nist.gov/" class="usa-nav__link">Storefront</a>
|
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|
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</li>
|
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|
|
<li class="usa-nav__submenu-item">
|
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|
|
<a href="/tpo" class="usa-nav__link">License & Patents</a>
|
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|
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</li>
|
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|
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</ul></div><div class="column-break tablet:grid-col-fill"><ul class="usa-nav__submenu-list">
|
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|
|
<li class="usa-nav__submenu-item">
|
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|
|
<a href="https://csrc.nist.gov/" class="usa-nav__link">Computer Security Resource Center (CSRC)</a>
|
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|
|
</li>
|
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|
|
<li class="usa-nav__submenu-item">
|
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|
|
<a href="/nist-research-library" class="usa-nav__link">NIST Research Library</a>
|
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|
|
</li>
|
|||
|
|
</ul>
|
|||
|
|
</div>
|
|||
|
|
</div>
|
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|
|
</div>
|
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|
|
</li>
|
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|
|
<li class="usa-nav__primary-item">
|
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|
|
<button class="usa-accordion__button usa-nav__link" aria-expanded="false" aria-controls="primary_menu-5"><span>News & Events</span></button>
|
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|
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<div id="primary_menu-5" class="usa-nav__submenu usa-megamenu">
|
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|
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<div class="grid-row">
|
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|
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<div class="tablet:grid-col-fill"><ul class="usa-nav__submenu-list">
|
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|
|
<li class="usa-nav__submenu-item">
|
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|
|
<a href="/news-events/news" class="usa-nav__link">News</a>
|
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|
|
</li>
|
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|
|
<li class="usa-nav__submenu-item">
|
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|
|
<a href="/news-events/events" class="usa-nav__link">Events</a>
|
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|
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</li>
|
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|
|
<li class="usa-nav__submenu-item">
|
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|
|
<a href="/blogs" class="usa-nav__link">Blogs</a>
|
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|
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</li>
|
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|
|
<li class="usa-nav__submenu-item">
|
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|
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<a href="/feature-stories" class="usa-nav__link">Feature Stories</a>
|
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|
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</li>
|
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|
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<li class="usa-nav__submenu-item">
|
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|
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<a href="/awards" class="usa-nav__link">Awards</a>
|
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</li>
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</ul></div><div class="column-break tablet:grid-col-fill"><ul class="usa-nav__submenu-list">
|
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<li class="usa-nav__submenu-item">
|
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<a href="/video-gallery" class="usa-nav__link">Video Gallery</a>
|
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|
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</li>
|
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|
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<li class="usa-nav__submenu-item">
|
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|
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<a href="/image-gallery" class="usa-nav__link">Image Gallery</a>
|
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|
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</li>
|
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|
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<li class="usa-nav__submenu-item">
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<h1 class="nist-page__title">Computational Study of the Allosteric Effects of p5 on the CDK5-p25 Hyperactivity as Alternative Inhibitory Mechanisms in Neurodegeneration</h1>
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<div class="nist-field__item"><time datetime="2022-06-30T12:00:00Z">June 30, 2022</time>
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<div class="nist-field__item"><span class="nist-author">Tejaswi Tammareddy</span>, <span class="nist-author">Walid Keyrouz</span>, <span class="nist-author">Ram D. Sriram</span>, Harish C. Pant, <span class="nist-author">Antonio Cardone</span>, Jeffery B. Klauda</div>
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<h3>Abstract</h3>
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|||
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The cyclin-dependent kinase (CDK5) forms a stable complex with its activator p25, leading to the hyperphosphorylation of tau proteins and to the formation of plaques and tangles that are considered to be one of the typical causes of Alzheimer's disease (AD). Hence, the pathological CDK5−p25 complex is a promising therapeutic target for AD. Small peptides, obtained from the truncation of CDK5 physiological activator p35, have shown promise in inhibiting the pathological complex effectively while also crossing the blood−brain barrier. One such small 24-residue peptide, p5, has shown selective inhibition toward the pathological complex in vivo. Our previous research focused on the characterization of a computationally predicted CDK5−p5 binding mode and of its pharmacophore, which was consistent with competitive inhibition. In continuation of our previous work, herein, we investigate four additional binding modes to explore other possible mechanisms of interaction between CDK5 and p5. The quantitative description of the pharmacophore is consistent with both competitive and allosteric p5-induced inhibition mechanisms of CDK5−p25 pathology. The gained insights can direct further in vivo/in vitro tests and help design small peptides, linear or cyclic, or peptidomimetic compounds as adjuvants of orthosteric inhibitors or as part of a cocktail of drugs with enhanced effectiveness and lower side effects.
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<div class="nist-field__item">Journal of Physical Chemistry</div>
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<div class="nist-field__item"><a href="https://doi.org/10.1021/acs.jpcb.2c02868" target="_blank">https://doi.org/10.1021/acs.jpcb.2c02868</a></div>
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<div class="nist-field__item"><a href="https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=933986" target="_blank">Local Download</a></div>
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<h3 class="nist-field__label">Keywords</h3>
|
|||
|
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<div class="nist-field__item">cdk5, molecular dynamics simulations, Alzheimer's disease, p5, cdk5-p25, DCC maps, PCA</div>
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<a href="/topic-terms/physics" hreflang="en">Physics</a>, <a href="/topic-terms/health" hreflang="en">Health</a> and <a href="/topic-terms/bioscience" hreflang="en">Bioscience</a></div>
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>Citation</h2>
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<div>
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<div class="js-view-dom-id-e2fae6acba26c12a04be62c86dded06e1adba9bb3709c03ef64065ff287767a2">
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<article class="bibcite-reference">
|
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<div class="bibcite-citation">
|
|||
|
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Tammareddy, T.
|
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, Keyrouz, W.
|
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, Sriram, R.
|
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, Pant, H.
|
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, Cardone, A.
|
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and Klauda, J.
|
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(2022),
|
|||
|
|
Computational Study of the Allosteric Effects of p5 on the CDK5-p25 Hyperactivity as Alternative Inhibitory Mechanisms in Neurodegeneration, Journal of Physical Chemistry, [online], https://doi.org/10.1021/acs.jpcb.2c02868, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=933986
|
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(Accessed March 4, 2025)
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<ul>
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<li><a href="http://dx.doi.org/https://doi.org/10.1021/acs.jpcb.2c02868">DOI</a></li>
|
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<li><a href="https://scholar.google.com/scholar?btnG=Search%2BScholar&as_q=%22Computational%2BStudy%2Bof%2Bthe%2BAllosteric%2BEffects%2Bof%2Bp5%2Bon%2Bthe%2BCDK5-p25%2BHyperactivity%2Bas%2BAlternative%2BInhibitory%2BMechanisms%2Bin%2BNeurodegeneration%22&as_occt=any&as_epq=&as_oq=&as_eq=&as_publication=&as_ylo=&as_yhi=&as_sdtAAP=1&as_sdtp=1">Google Scholar</a></li>
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<h4 class="usa-alert__heading">Issues</h4>
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<p class="usa-alert__text">
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If you have any questions about this publication or are having problems accessing it, please contact <a href="mailto:reflib@nist.gov" class="usa-link">reflib@nist.gov</a>.
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<div class="text-italic font-sans-2xs">
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Created June 30, 2022, Updated November 29, 2022
|
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