{"id":1517,"date":"2024-10-24T06:13:13","date_gmt":"2024-10-24T06:13:13","guid":{"rendered":"http:\/\/cmsd.uohyd.ac.in\/?page_id=1517"},"modified":"2024-11-19T07:11:21","modified_gmt":"2024-11-19T07:11:21","slug":"cmsd-is-organized-a-two-days-workshop-on-matlab-at-cmsd-during-6-7-november-2023-copy","status":"publish","type":"page","link":"http:\/\/cmsd.uohyd.ac.in\/?page_id=1517","title":{"rendered":"CMSD Organized a Five-Day Workshop on Schrodinger Software at CMSD During 4-8 November, 2024."},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-page\" data-elementor-id=\"1517\" class=\"elementor elementor-1517\">\n\t\t\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-a8fd9e4 elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"a8fd9e4\" data-element_type=\"section\" data-e-type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-no\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-40f085d\" data-id=\"40f085d\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-e7b0519 elementor-widget__width-initial elementor-widget elementor-widget-text-editor\" data-id=\"e7b0519\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<h4 style=\"text-align: center;\">Agenda of the Workshop<\/h4>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-064859c elementor-section-full_width elementor-section-height-default elementor-section-height-default\" data-id=\"064859c\" data-element_type=\"section\" data-e-type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-no\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-0becc2d\" data-id=\"0becc2d\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-2869eab elementor-widget__width-initial elementor-widget elementor-widget-eael-adv-tabs\" data-id=\"2869eab\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"eael-adv-tabs.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t        <div data-scroll-on-click=\"no\" data-scroll-speed=\"300\" id=\"eael-advance-tabs-2869eab\" class=\"eael-advance-tabs eael-tabs-horizontal eael-tab-auto-active \" data-tabid=\"2869eab\">\n            <div class=\"eael-tabs-nav \">\n                <ul class=\"eael-tab-inline-icon\" role=\"tablist\">\n                                            <li id=\"life-science-applications-4-6-november-2024\" class=\" eael-tab-item-trigger eael-tab-nav-item\" aria-selected=\"true\" data-tab=\"1\" role=\"tab\" tabindex=\"0\" aria-controls=\"life-science-applications-4-6-november-2024-tab\" aria-expanded=\"false\">\n                            \n                                                                                                                            \n                                                            <span class=\"eael-tab-title title-after-icon\" >Life Science Applications: 4-6, November 2024<\/span>                            \n                                                    <\/li>\n                                            <li id=\"materials-science-apllications-7-8-november-2024\" class=\"inactive eael-tab-item-trigger eael-tab-nav-item\" aria-selected=\"false\" data-tab=\"2\" role=\"tab\" tabindex=\"-1\" aria-controls=\"materials-science-apllications-7-8-november-2024-tab\" aria-expanded=\"false\">\n                            \n                                                                                                                            \n                                                            <span class=\"eael-tab-title title-after-icon\" >Materials Science Apllications: 7-8, November 2024<\/span>                            \n                                                    <\/li>\n                    \n                                  <\/ul>\n            <\/div>\n            \n            <div class=\"eael-tabs-content\">\n\t\t        \n                    <div id=\"life-science-applications-4-6-november-2024-tab\" class=\"clearfix eael-tab-content-item \" data-title-link=\"life-science-applications-4-6-november-2024-tab\">\n\t\t\t\t        <p><strong>Registration Link:\u00a0<\/strong><a href=\"https:\/\/forms.gle\/LLiyyo1q1GeM5JHS6\" target=\"_blank\" rel=\"noopener\"><strong>https:\/\/forms.gle\/LLiyyo1q1GeM5JHS6<\/strong><\/a><\/p><p style=\"text-align: left\">Participants will get exposure to Molecular modelling basics and applications in Life Science. Day 1 is dedicated to introducing the Maestro GUI for tasks like biologics visualisation, molecule sketching and protein selection, along with Structure Based Drug design (SBDD) learning to identify hit molecules against therapeutic targets. Day 2 delves into molecular dynamics simulation and AI\/ML-powered ligand-based drug discovery, followed by dedicated project discussions on Day 3. The workshop equips participants with practical skills and knowledge to advance their drug discovery research.<\/p><h3 style=\"text-align: center\">Day 1 Schedule<\/h3><p><strong>9:30 AM<\/strong>: Technical Set-Up, Audio &amp; Visual Check<br \/><strong>9:40 AM<\/strong>: Inauguration<br \/><strong>10:00 AM<\/strong>: Opening &#8211; Molecular Modelling Introductory Presentation<br \/><strong>10:30 AM<\/strong>: Logging into Cloud Instance<br \/><strong>10:45 AM<\/strong>: Maestro GUI: Bio Macromolecules Visualizations, Building Molecules, and Enumeration<br \/><strong>11:15 AM<\/strong>: Ligand Preparation and ADME<br \/><strong>11:45 AM<\/strong>: Protein Preparation of Protein Kinase A<br \/><strong>1:00 PM<\/strong>: Break &#8211; Continue to use software during the break<br \/><strong>2:00 PM<\/strong>: Welcome Back<br \/><strong>2:10 PM<\/strong>: Molecular Docking Analysis for Hit Identification<br \/><strong>2:40 PM<\/strong>: Molecular Docking Analysis 1 \u2013 Pose Visualization and Evaluation<br \/><strong>3:00 PM<\/strong>: Molecular Docking Analysis 2 \u2013 Protein-Ligand Interaction Diagram and Calculation of Interaction Fingerprints<br \/><strong>3:30 PM<\/strong>: Ligand Designer in Action: Optimize Your Ligands Live<br \/><strong>3:45 \u2013 4:00 PM<\/strong>: Review Day 1 Activities and Finish<\/p><h3 style=\"text-align: center\">Day 2 Schedule<\/h3><p><strong>10:00 AM<\/strong>: Opening &#8211; Molecular Dynamics Theory Presentation<br \/><strong>10:30 AM<\/strong>: Logging into Cloud Instance<br \/><strong>10:45 AM<\/strong>: Protein Preparation<br \/><strong>11:15 AM<\/strong>: Desmond Introduction and Building Your MD Simulation System Including Membrane Protein<br \/><strong>11:45 AM<\/strong>: Desmond Molecular Dynamics Submission<br \/><strong>1:00 PM<\/strong>: Break &#8211; Continue to use software during the break<br \/><strong>2:00 PM<\/strong>: Welcome Back<br \/><strong>2:10 PM<\/strong>: Desmond Molecular Simulation Analysis 1 \u2013 Visual Analysis<br \/><strong>2:40 PM<\/strong>: Desmond Molecular Simulation Analysis 2 \u2013 Quantitative Analysis Using Simulation Interaction Diagram<br \/><strong>3:20 PM<\/strong>: Machine Learning Model Building and Analysis for Ligand-Based Drug Design<br \/><strong>3:50 \u2013 4:00 PM<\/strong>: Review Day 2 Activities and Finish with Concluding Remarks<\/p><hr \/><p style=\"text-align: center\"><strong>Dates:\u00a0Nov 4, 2024\u00a0&#8211;\u00a0Nov 5, 2024, Project Discussion on\u00a0Nov 6, 2024<\/strong><\/p><p style=\"text-align: center\"><strong>Registration Link:\u00a0<\/strong><a href=\"https:\/\/forms.gle\/LLiyyo1q1GeM5JHS6\" target=\"_blank\" rel=\"noopener\"><strong>https:\/\/forms.gle\/LLiyyo1q1GeM5JHS6<\/strong><\/a><\/p>                    <\/div>\n\t\t        \n                    <div id=\"materials-science-apllications-7-8-november-2024-tab\" class=\"clearfix eael-tab-content-item inactive\" data-title-link=\"materials-science-apllications-7-8-november-2024-tab\">\n\t\t\t\t        <p style=\"text-align: right\"><strong>Registration Link:\u00a0<a href=\"https:\/\/forms.gle\/VZQPqGFaiqo3brqT7\" target=\"_blank\" rel=\"noopener\">https:\/\/forms.gle\/VZQPqGFaiqo3brqT7<\/a><\/strong><\/p><h3 style=\"text-align: center\">Day 1 Schedule<\/h3><p style=\"text-align: left\"><strong>9:30 AM \u2013 10:30 AM<\/strong>: Introduction to molecular simulations<br \/><strong>10:30 AM \u2013 11:00 AM<\/strong>: Tutorial: Introduction to MS Maestro<br \/><strong>11:00 AM \u2013 11:15 AM<\/strong>: Tea Break<br \/><strong>11:15 AM \u2013 12:30 PM<\/strong>: Model building (Organic molecules, Organometallic complexes, Polymer, Nanoparticles, Surfaces, Surface enumeration)<br \/><strong>12:30 PM \u2013 1:00 PM<\/strong>: Practice session<br \/><strong>1:00 PM \u2013 2:00 PM<\/strong>: Lunch Break<br \/><strong>2:00 PM \u2013 3:00 PM<\/strong>: Tutorial: Introduction to Geometry Optimizations, Functionals, and Basis Sets; Practice session<br \/><strong>3:30 PM \u2013 3:45 PM<\/strong>: Tea Break<br \/><strong>3:45 PM \u2013 4:30 PM<\/strong>: Tutorial: pKa Prediction of Small Molecules.<\/p><h3 style=\"text-align: center\">Day 2 Schedule<\/h3><p style=\"text-align: left\"><strong>9:30 AM \u2013 10:30 AM<\/strong>: Simulations to Applications<br \/><strong>10:30 AM \u2013 11:00 AM<\/strong>: Work flows within the MS Suite<br \/><strong>11:00 AM \u2013 11:15 AM<\/strong>: Tea Break<br \/><strong>11:15 AM \u2013 12:30 PM<\/strong>: Tutorial: Disordered System Building and Molecular Dynamics Multistage Workflows<br \/><strong>12:30 PM \u2013 1:00 PM<\/strong>: Practice session<br \/><strong>1:00 PM \u2013 2:00 PM<\/strong>: Lunch Break<br \/><strong>2:00 PM \u2013 3:00 PM<\/strong>: Tutorial: Adsorption of Panthenol on Skin with All-Atom Molecular Dynamics<br \/><strong>3:00 PM \u2013 3:30 PM<\/strong>: Practice session<br \/><strong>3:30 PM \u2013 3:45 PM<\/strong>: Tea Break<br \/><strong>3:45 PM \u2013 4:30 PM<\/strong>: Tutorial: Molecular Dynamics Simulations for Active Pharmaceutical Ingredient (API) Miscibility.<\/p><hr \/><p style=\"text-align: center\"><strong>Dates:\u00a0Nov 7, 2024-Nov 8, 2024<\/strong><\/p><p style=\"text-align: center\"><strong>Registration Link:\u00a0<a href=\"https:\/\/forms.gle\/VZQPqGFaiqo3brqT7\" target=\"_blank\" rel=\"noopener\">https:\/\/forms.gle\/VZQPqGFaiqo3brqT7<\/a><\/strong><\/p>                    <\/div>\n\t\t                    <\/div>\n        <\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<\/div>\n\t\t","protected":false},"excerpt":{"rendered":"<p>Agenda of the Workshop Life Science Applications: 4-6, November 2024 Materials Science Apllications: 7-8, November 2024 Registration Link:\u00a0https:\/\/forms.gle\/LLiyyo1q1GeM5JHS6 Participants will get exposure to Molecular modelling &hellip; 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