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, 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, 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, Charles L., Brooks, Bernard R., Karplus, Martin·2024·The Journal of Physical Chemistry B
DOI 10.1021/acs.jpcb.4c04100

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  167. Induction of Peptide Bond Dipoles Drives Cooperative Helix Formation in the (AAQAA)3 Peptide
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  184. Polarizable Force Field for DNA Based on the Classical Drude Oscillator: II. Microsecond Molecular Dynamics Simulations of Duplex DNA
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  193. Balancing the Interactions of Ions, Water, and DNA in the Drude Polarizable Force Field
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  194. Attracting cavities for docking. Replacing the rough energy landscape of the protein by a smooth attracting landscape
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