On the design space between molecular mechanics and machine learning force fields

Autor: Wang, Yuanqing, Takaba, Kenichiro, Chen, Michael S., Wieder, Marcus, Xu, Yuzhi, Zhu, Tong, Zhang, John Z. H., Nagle, Arnav, Yu, Kuang, Wang, Xinyan, Cole, Daniel J., Rackers, Joshua A., Cho, Kyunghyun, Greener, Joe G., Eastman, Peter, Martiniani, Stefano, Tuckerman, Mark E.

A force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully enough to get quantitative insights, is among the most ardent dreams of

Externí odkaz: http://arxiv.org/abs/2409.01931

MACE-OFF23: Transferable Machine Learning Force Fields for Organic Molecules

Autor: Kovács, Dávid Péter, Moore, J. Harry, Browning, Nicholas J., Batatia, Ilyes, Horton, Joshua T., Kapil, Venkat, Witt, William C., Magdău, Ioan-Bogdan, Cole, Daniel J., Csányi, Gábor

Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dynamics, they generally lack the accuracy and transferability required

Externí odkaz: http://arxiv.org/abs/2312.15211

The James Webb Space Telescope Mission: Optical Telescope Element Design, Development, and Performance

Autor: McElwain, Michael W., Feinberg, Lee D., Perrin, Marshall D., Clampin, Mark, Mountain, C. Matt, Lallo, Matthew D., Lajoie, Charles-Philippe, Kimble, Randy A., Bowers, Charles W., Stark, Christopher C., Acton, D. Scott, Aiello, Ken, Atkinson, Charles, Barinek, Beth, Barto, Allison, Basinger, Scott, Beck, Tracy, Bergkoetter, Matthew D., Bluth, Marcel, Boucarut, Rene A., Brady, Gregory R., Brooks, Keira J., Brown, Bob, Byard, John, Carey, Larkin, Carrasquilla, Maria, Celeste, Sid, Chae, Dan, Chaney, David, Chayer, Pierre, Chonis, Taylor, Cohen, Lester, Cole, Helen J., Comeau, Thomas M., Coon, Matthew, Coppock, Eric, Coyle, Laura, Davis, Rick, Dean, Bruce H., Dziak, Kenneth J., Eisenhower, Michael, Flagey, Nicolas, Franck, Randy, Gallagher, Benjamin, Gilman, Larry, Glassman, Tiffany, Golnik, Gary, Green, Joseph J., Grieco, John, Haase, Shari, Hadjimichael, Theodore J., Hagopian, John G., Hahn, Walter G., Hartig, George F., Havey, Keith A., Hayden, William L., Hellekson, Robert, Hicks, Brian, Holfeltz, Sherie T., Howard, Joseph M., Huguet, Jesse A., Jahne, Brian, Johnson, Leslie A., Johnston, John D., Jurling, Alden S., Kegley, Jeffrey R., Kennard, Scott, Keski-Kuha, Ritva A., Knight, J. Scott, Kulp, Bernard A., Levi, Joshua S., Levine, Marie B., Lightsey, Paul, Luetgens, Robert A., Mather, John C., Matthews, Gary W., McKay, Andrew G., Mehalick, Kimberly I., Meléndez, Marcio, Messer, Ted, Mosier, Gary E., Murphy, Jess, Nelan, Edmund P., Niedner, Malcolm B., Noël, Darin M., Ohara, Catherine M., Ohl, Raymond G., Olczak, Eugene, Osborne, Shannon B., Park, Sang, Patton, Kevin, Perrygo, Charles, Pueyo, Laurent, Quesnel, Lisbeth, Ranck, Dale, Redding, David C., Regan, Michael W., Reynolds, Paul, Rifelli, Rich, Rigby, Jane R., Sabatke, Derek, Saif, Babak N., Scorse, Thomas R., Seo, Byoung-Joon, Shi, Fang, Sigrist, Norbert, Smith, Koby, Smith, J. Scott, Smith, Erin C., Sohn, Sangmo Tony, Spina, John, Stahl, H. Philip, Telfer, Randal, Terlecki, Todd, Texter, Scott C., Van Buren, David, Van Campen, Julie M., Vila, Begoña, Voyton, Mark F., Waldman, Mark, Walker, Chanda B., Weiser, Nick, Wells, Conrad, West, Garrett, Whitman, Tony L., Wick, Eric, Wolf, Erin, Young, Greg, Zielinski, Thomas P.

The James Webb Space Telescope (JWST) is a large, infrared space telescope that has recently started its science program which will enable breakthroughs in astrophysics and planetary science. Notably, JWST will provide the very first observations of

Externí odkaz: http://arxiv.org/abs/2301.01779

Articular cartilage debridement results in short-term significant improvements in patient-reported outcomes for large areas of cartilage loss of the femur in the setting of mild to moderate knee osteoarthritis

Autor: Mufti, Yusuf, Sachs, Jared P., Bi, Andrew S., Franzia, Chloe, Ebersole, John, Giordano, Taylor, Cole, Brian J.

Publikováno v: In Journal of Cartilage & Joint Preservation December 2024 4(4)

Intra- and interlimb effects of gait retraining in individuals with knee hyperextension

Autor: Teran-Wodzinski, Patricia C., Yack, H. John, Cole, Kelly J., Huang, Yangxin, Zhao, Yayi, Davis, Irene S.

Publikováno v: In Clinical Biomechanics December 2024 120