Search Results - "LeGrand, Scott"

GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features by Lee, Tai-Sung, Cerutti, David S, Mermelstein, Dan, Lin, Charles, LeGrand, Scott, Giese, Timothy J, Roitberg, Adrian, Case, David A, Walker, Ross C, York, Darrin M

“…We report progress in graphics processing unit (GPU)-accelerated molecular dynamics and free energy methods in Amber18. Of particular interest is the…”
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Accelerating molecular dynamic simulation on graphics processing units by Friedrichs, Mark S, Eastman, Peter, Vaidyanathan, Vishal, Houston, Mike, Legrand, Scott, Beberg, Adam L, Ensign, Daniel L, Bruns, Christopher M, Pande, Vijay S

“…We describe a complete implementation of all-atom protein molecular dynamics running entirely on a graphics processing unit (GPU), including all standard force…”
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Craniocervical Motion during Direct Laryngoscopy and Orotracheal Intubation with the Macintosh and Miller Blades : An In Vivo Cinefluoroscopic Study by LEGRAND, Scott A, HINDMAN, Bradley J, DEXTER, Franklin, WEEKS, Julie B, TODD, Michael M

“…Previous studies have characterized segmental craniocervical motion that occurs during direct laryngoscopy and intubation with a Macintosh laryngoscope blade…”
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Reliability of a telephone-based Glasgow Outcome Scale assessment using a structured interview in a heterogenous population of patients and examiners by LeGrand, Scott A, Hindman, Bradley J, Dexter, Franklin, Moss, Linda G, Todd, Michael M

“…A reliable telephone-based Glasgow Outcome Scale (GOS) assessment would be advantageous to both patients and investigators. Using a previously published…”
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Benchmarking the performance of irregular computations in AutoDock-GPU molecular docking by Solis-Vasquez, Leonardo, Tillack, Andreas F., Santos-Martins, Diogo, Koch, Andreas, LeGrand, Scott, Forli, Stefano

“…Irregular applications can be found in different scientific fields. In computer-aided drug design, molecular docking simulations play an important role in…”
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High-throughput virtual laboratory for drug discovery using massive datasets by Glaser, Jens, Vermaas, Josh V, Rogers, David M, Larkin, Jeff, LeGrand, Scott, Boehm, Swen, Baker, Matthew B, Scheinberg, Aaron, Tillack, Andreas F, Thavappiragasam, Mathialakan, Sedova, Ada, Hernandez, Oscar

“…Time-to-solution for structure-based screening of massive chemical databases for COVID-19 drug discovery has been decreased by an order of magnitude, and a…”
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High-throughput virtual laboratory for drug discovery using massive datasets by Glaser, Jens, Vermaas, Josh V., Rogers, David M., Larkin, Jeff, LeGrand, Scott, Boehm, Swen, Baker, Matthew B., Scheinberg, Aaron, Tillack, Andreas F., Thavappiragasam, Mathialakan, Sedova, Ada, Hernandez, Oscar

“…Time-to-solution for structure-based screening of massive chemical databases for COVID-19 drug discovery has been decreased by an order of magnitude, and a…”
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Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19 by Acharya, Atanu, Agarwal, Rupesh, Baker, M. B., Baudry, Jerome Y., Bhowmik, Debsindhu, Boehm, Swen, Byler, Kendall G., Chen, S. Y., Coates, Leighton, Cooper, Connor J., Demerdash, Omar, Daidone, Isabella, Eblen, John D., Ellingson, Sally R., Forli, Stefano, Glaser, Jens, Gumbart, James C., Gunnels, John, Hernandez, Oscar, Irle, Stephan, Kneller, Daniel W., Kovalevsky, Andrii Y., Larkin, Jeffrey, Lawrence, Travis J., LeGrand, Scott, Liu, S.-H. Kevin, Mitchell, Julie C., Park, Gilchan, Parks, Jerry M., Pavlova, Anna, Petridis, Loukas, Poole, Duncan, Pouchard, Line, Ramanathan, Arvind, Rogers, David M., Santos-Martins, Diogo, Scheinberg, Aaron, Sedova, Ada, Shen, Yue, Smith, Jeremy C., Smith, Micholas D., Soto, Carlos, Tsaris, Aristeidis, Thavappiragasam, Mathialakan, Tillack, Andreas F., Vermaas, Josh V., Vuong, Van Quan, Yin, Junqi, Yoo, Shinjae, Zahran, Mai, Zanetti-Polzi, Laura

“…In this work, we present a supercomputer-driven pipeline for in silico drug discovery using enhanced sampling molecular dynamics (MD) and ensemble docking…”
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Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19 by Acharya, Atanu, Agarwal, Rupesh, Baker, M. B., Baudry, Jerome Y., Bhowmik, Debsindhu, Boehm, Swen, Byler, Kendall G., Chen, S. Y., Coates, Leighton, Cooper, Connor J., Demerdash, Omar N., Daidone, Isabella, Eblen, John D., Ellingson, Sally R., Forli, Stefano, Glaser, Jens, Gumbart, James C., Gunnels, John, Hernandez, Oscar, Irle, Stephan, Kneller, Daniel W., Kovalevsky, Andrii Y., Larkin, Jeffrey, Lawrence, Travis J., LeGrand, Scott, Liu, S.-H. Kevin, Mitchell, Julie C., Park, Gilchan, Parks, Jerry M., Pavlova, Anna, Petridis, Loukas, Poole, Duncan, Pouchard, Line, Ramanathan, Arvind, Rogers, David M., Santos-Martins, Diogo, Scheinberg, Aaron, Sedova, Ada, Shen, Yue, Smith, Jeremy C., Smith, Micholas D., Soto, Carlos, Tsaris, Aristeidis, Thavappiragasam, Mathialakan, Tillack, Andreas F., Vermaas, Josh V., Vuong, Van Quan, Yin, Junqi, Yoo, Shinjae, Zahran, Mai, Zanetti-Polzi, Laura

“…In this work, we present a supercomputer-driven pipeline for in silico drug discovery using enhanced sampling molecular dynamics (MD) and ensemble docking…”
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Craniocervical Motion during Direct Laryngoscopy and Orotracheal Intubation with the Macintosh and Miller Blades by LeGrand, Scott A., Hindman, Bradley J., Dexter, Franklin, Weeks, Julie B., Todd, Michael M.

“…Background Previous studies have characterized segmental craniocervical motion that occurs during direct laryngoscopy and intubation with a Macintosh…”
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The Relationship Between Adolescent Sex Offender Behaviors and Victim Characteristics With Prior Victimization by VENEZIANO, CAROL, VENEZIANO, LOUIS, LeGRAND, SCOTT

“…Adolescent sexual offenders have recently been the focus of a number of research studies that have indicated that sexual offending often begins in adolescence…”
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Neuropsychological Executive Functions of Adolescent Sex Offenders and Nonsex Offenders by Veneziano, Carol, Veneziano, Louis, LeGrand, Scott, Richards, Linda

“…A growing body of research now suggests that a substantial number of criminal offenders display neuropsychological deficits, especially frontal-executive…”
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GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research by LeGrand, Scott, Scheinberg, Aaron, Tillack, Andreas F, Thavappiragasam, Mathialakan, Vermaas, Josh V, Agarwal, Rupesh, Larkin, Jeff, Poole, Duncan, Santos-Martins, Diogo, Solis-Vasquez, Leonardo, Koch, Andreas, Forli, Stefano, Hernandez, Oscar, Smith, Jeremy C, Sedova, Ada

“…Protein-ligand docking is an in silico tool used to screen potential drug compounds for their ability to bind to a given protein receptor within a…”
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Juvenile Male Sexual Offenders: The Quality of Motivation System of Assessment and Treatment Issues by Legrand, Scott, Martin, R. Chris

“…A group of juvenile male sexual offenders (n = 100) completed the Quality of Motivation Questionnaire (QMQ) upon entry into a residential treatment facility…”
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