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Journal of the American Chemical Society|October 20, 2011
Simulations of allosteric motions in the zinc sensor CzrADhruva K Chakravorty, Bing Wang, Chul Won Lee, et al.Biochemistry|December 23, 2015
Metal Ion Capture Mechanism of a Copper MetallochaperoneDhruva K Chakravorty, Pengfei Li, Trang T Tran, et al.Journal of Chemical Information and Modeling|June 20, 2020
Validation of Free Energy Methods in AMBERHsu-Chun Tsai, Yujun Tao, Tai-Sung Lee, et al.The Journal of Physical Chemistry. B|January 16, 2024
Thermodynamics of Metal-Acetate InteractionsMajid Jafari, Zhen Li, Lin Frank Song, et al.Nature Communications|July 3, 2019
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learningJustin S Smith, Benjamin T Nebgen, Roman Zubatyuk, et al.Journal of Chemical Theory and Computation|August 2, 2018
Transferable Dynamic Molecular Charge Assignment Using Deep Neural NetworksBenjamin Nebgen, Nicholas Lubbers, Justin S Smith, et al.The Journal of Physical Chemistry. B|August 14, 2019
Folding and Dynamics Are Strongly pH-Dependent in a Psychrophile FrataxinRodolfo M González-Lebrero, Lucas Defelipe, Carlos Modenutti, et al.Proceedings of the National Academy of Sciences of the United States of America|March 1, 2006
X-ray diffraction "fingerprinting" of DNA structure in solution for quantitative evaluation of molecular dynamics simulationXiaobing Zuo, Guanglei Cui, Kenneth M Merz, et al.Nature Communications|November 8, 2024
Molecular insights into substrate translocation in an elevator-type metal transporterYao Zhang, Majid Jafari, Tuo Zhang, et al.Journal of Chemical Information and Modeling|July 17, 2020
MRP.py: A Parametrizer of Post-Translationally Modified ResiduesPatrick G Sahrmann, Patrick H Donnan, Kenneth M Merz, et al.Pageof 37