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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.Journal of the American Chemical Society|December 31, 2011
Insights into the mechanistic dichotomy of the protein farnesyltransferase peptide substrates CVIM and CVLSYue Yang, Bing Wang, Melek N Ucisik, et al.Acta Crystallographica. Section D, Biological Crystallography|May 13, 2014
Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement packageOleg Y Borbulevych, Joshua A Plumley, Roger I Martin, et al.Biorxiv : the Preprint Server for Biology|September 30, 2024
Molecular insights into substrate translocation in an elevator-type metal transporterYao Zhang, Majid Jafari, Tuo Zhang, et al.Journal of Chemical Theory and Computation|June 15, 2026
Quantum-Centric Alchemical Free Energy CalculationsMilana Bazayeva, Zhen Li, Danil Kaliakin, et al.Journal of Chemical Theory and Computation|December 17, 2008
Assigning the protonation states of the key aspartates in β-Secretase using QM/MM X-ray structure refinementNing Yu, Seth A Hayik, Bing Wang, et al.The Journal of Physical Chemistry Letters|June 8, 2022
A Polarizable Cationic Dummy Metal Ion ModelAli Rahnamoun, Kurt A O'Hearn, Mehmet Cagri Kaymak, et al.The Journal of Physical Chemistry Letters|June 21, 2022
Primer for Designing Main Protease (Mpro) Inhibitors of SARS-CoV-2Abhishek Thakur, Gaurav Sharma, Vishnu Nayak Badavath, et al.Pageof 50