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DOE OSTI · 2447479

CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed

Hwang, Wonmuk·Austin, Steven L.·Blondel, Arnaud·Boittier, Eric D.·Boresch, Stefan·Buck, Matthias·Buckner, Joshua·Caflisch, Amedeo·Chang, Hao-Ting·Cheng, Xi·Choi, Yeol Kyo·Chu, Jhih-Wei·Crowley, Michael F.·Cui, Qiang·Damjanovic, Ana·Deng, Yuqing·Devereux, Mike·Ding, Xinqiang·Feig, Michael F.·Gao, Jiali·Glowacki, David R.·Gonzales, II, James E.·Hamaneh, Mehdi Bagerhi·Harder, Edward D.·Hayes, Ryan L.·Huang, Jing·Huang, Yandong·Hudson, Phillip S.·Im, Wonpil·Islam, Shahidul M.·Jiang, Wei·Jones, Michael R.·Käser, Silvan·Kearns, Fiona L.·Kern, Nathan R.·Klauda, Jeffery B.·Lazaridis, Themis·Lee, Jinhyuk·Lemkul, Justin A.·Liu, Xiaorong·Luo, Yun·MacKerell, Jr., Alexander D.·Major, Dan T.·Meuwly, Markus·Nam, Kwangho·Nilsson, Lennart·Ovchinnikov, Victor·Paci, Emanuele·Park, Soohyung·Pastor, Richard W.·Pittman, Amanda R.·Post, Carol Beth·Prasad, Samarjeet·Pu, Jingzhi·Qi, Yifei·Rathinavelan, Thenmalarchelvi·Roe, Daniel R.·Roux, Benoit·Rowley, Christopher N.·Shen, Jana·Simmonett, Andrew C.·Sodt, Alexander J.·Töpfer, Kai·Upadhyay, Meenu·van der Vaart, Arjan·Vazquez-Salazar, Luis Itza·Venable, Richard M.·Warrensford, Luke C.·Woodcock, H. Lee·Wu, Yujin·Brooks, III, Charles L.·Brooks, Bernard R.·Karplus, Martin
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS97 MATHEMATICS AND COMPUTINGChemical calculationsComputer simulationsFree energyInterfacesLigandschemical calculationscomputer simulationsfree energyinterfacesligands

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Hwang, Wonmuk, Austin, Steven L., Blondel, Arnaud, Boittier, Eric D., Boresch, Stefan, Buck, Matthias, Buckner, Joshua, Caflisch, Amedeo, Chang, Hao-Ting, Cheng, Xi, Choi, Yeol Kyo, Chu, Jhih-Wei, Crowley, Michael F., Cui, Qiang, Damjanovic, Ana, Deng, Yuqing, Devereux, Mike, Ding, Xinqiang, Feig, Michael F., Gao, Jiali, Glowacki, David R., Gonzales, II, James E., Hamaneh, Mehdi Bagerhi, Harder, Edward D., Hayes, Ryan L., Huang, Jing, Huang, Yandong, Hudson, Phillip S., Im, Wonpil, Islam, Shahidul M., Jiang, Wei, Jones, Michael R., Käser, Silvan, Kearns, Fiona L., Kern, Nathan R., Klauda, Jeffery B., Lazaridis, Themis, Lee, Jinhyuk, Lemkul, Justin A., Liu, Xiaorong, Luo, Yun, MacKerell, Jr., Alexander D., Major, Dan T., Meuwly, Markus, Nam, Kwangho, Nilsson, Lennart, Ovchinnikov, Victor, Paci, Emanuele, Park, Soohyung, Pastor, Richard W., Pittman, Amanda R., Post, Carol Beth, Prasad, Samarjeet, Pu, Jingzhi, Qi, Yifei, Rathinavelan, Thenmalarchelvi, Roe, Daniel R., Roux, Benoit, Rowley, Christopher N., Shen, Jana, Simmonett, Andrew C., Sodt, Alexander J., Töpfer, Kai, Upadhyay, Meenu, van der Vaart, Arjan, Vazquez-Salazar, Luis Itza, Venable, Richard M., Warrensford, Luke C., Woodcock, H. Lee, Wu, Yujin, Brooks, III, Charles L., Brooks, Bernard R., Karplus, Martin. 2024-09-20. CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. https://doi.org/10.1021/acs.jpcb.4c04100

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