{"id":788885,"date":"2021-10-26T23:25:02","date_gmt":"2021-10-27T06:25:02","guid":{"rendered":"https:\/\/www.microsoft.com\/en-us\/research\/?post_type=msr-project&#038;p=788885"},"modified":"2023-01-24T12:05:24","modified_gmt":"2023-01-24T20:05:24","slug":"molecular-dynamics","status":"publish","type":"msr-project","link":"https:\/\/www.microsoft.com\/en-us\/research\/project\/molecular-dynamics\/","title":{"rendered":"Ab Initio Aperiodic Molecular Dynamics"},"content":{"rendered":"<section class=\"mb-3 moray-highlight\">\n\t<div class=\"card-img-overlay mx-lg-0\">\n\t\t<div class=\"card-background bg-gray-200 has-background- card-background--full-bleed\">\n\t\t\t\t\t<\/div>\n\t\t<!-- Foreground -->\n\t\t<div class=\"card-foreground d-flex mt-md-n5 my-lg-5 px-g px-lg-0\">\n\t\t\t<!-- Container -->\n\t\t\t<div class=\"container d-flex mt-md-n5 my-lg-5 align-self-center\">\n\t\t\t\t<!-- Card wrapper -->\n\t\t\t\t<div class=\"w-100 w-lg-col-5\">\n\t\t\t\t\t<!-- Card -->\n\t\t\t\t\t<div class=\"card material-md-card py-5 px-md-5\">\n\t\t\t\t\t\t<div class=\"card-body \">\n\t\t\t\t\t\t\t\n\t\t\t\t\t\t\t\n\n<h1 id=\"ab-initio-aperiodic-molecular-dynamics\"><em>Ab Initio <\/em>Aperiodic Molecular Dynamics<\/h1>\n\n\n\n<p><\/p>\n\n\t\t\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t<\/div>\n\t\t<\/div>\n\t<\/div>\n<\/section>\n\n\n\n\n\n<p>Molecular dynamics is a task for understanding and predicting physicochemical property of real-world substances from the fundamental rule of physics. It provides solution from the first principle for various impactful problems, including developing new materials with desired properties, predicting stable conformations of a protein and subsequently its functionality, and simulating a binding process with other molecules and subsequently for designing new drugs.<\/p>\n\n\n\n<p>Molecular dynamics simulation is a computational approach that simulates the movement of biomolecules in the cell environment with physical force fields. We make our MD research in three aspects: enhanced sampling in classic MD, ab initio molecular dynamics and the application of MD to study the important biological mechanisms and processes<\/p>\n\n\n\n<p>The project focuses on several specific problems, including enhancing energy models and simulation models for scalability to protein-level large molecules, for generalizability across molecules, and for data-free training from the first principle of physics.<\/p>\n\n\n","protected":false},"excerpt":{"rendered":"<p>Molecular dynamics is a task for understanding and predicting physicochemical property of real-world substances from the fundamental rule of physics. It provides solution from the first principle for various impactful problems, including developing new materials with desired properties, predicting stable conformations of a protein and subsequently its functionality, and simulating a binding process with other molecules and subsequently for designing new drugs.<\/p>\n","protected":false},"featured_media":0,"template":"","meta":{"msr-url-field":"","msr-podcast-episode":"","msrModifiedDate":"","msrModifiedDateEnabled":false,"ep_exclude_from_search":false,"footnotes":""},"research-area":[13556],"msr-locale":[268875],"msr-impact-theme":[],"msr-pillar":[],"class_list":["post-788885","msr-project","type-msr-project","status-publish","hentry","msr-research-area-artificial-intelligence","msr-locale-en_us","msr-archive-status-active"],"msr_project_start":"","related-publications":[],"related-downloads":[],"related-videos":[],"related-groups":[],"related-events":[],"related-opportunities":[],"related-posts":[],"related-articles":[],"tab-content":[],"slides":[],"related-researchers":[{"type":"user_nicename","display_name":"Fusong Ju","user_id":40738,"people_section":"Section name 0","alias":"fusongju"},{"type":"user_nicename","display_name":"Chang Liu","user_id":39889,"people_section":"Section name 0","alias":"changliu"},{"type":"user_nicename","display_name":"Bin Shao","user_id":31238,"people_section":"Section name 0","alias":"binshao"},{"type":"user_nicename","display_name":"Tong Wang","user_id":39850,"people_section":"Section name 0","alias":"watong"},{"type":"user_nicename","display_name":"Shuxin Zheng","user_id":38523,"people_section":"Section name 0","alias":"shuz"}],"msr_research_lab":[199560,851467],"msr_impact_theme":[],"_links":{"self":[{"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-project\/788885"}],"collection":[{"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-project"}],"about":[{"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/types\/msr-project"}],"version-history":[{"count":5,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-project\/788885\/revisions"}],"predecessor-version":[{"id":953418,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-project\/788885\/revisions\/953418"}],"wp:attachment":[{"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/media?parent=788885"}],"wp:term":[{"taxonomy":"msr-research-area","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/research-area?post=788885"},{"taxonomy":"msr-locale","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-locale?post=788885"},{"taxonomy":"msr-impact-theme","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-impact-theme?post=788885"},{"taxonomy":"msr-pillar","embeddable":true,"href":"https:\/\/www.microsoft.com\/en-us\/research\/wp-json\/wp\/v2\/msr-pillar?post=788885"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}