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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.Journal of Chemical Information and Modeling|July 7, 2020
Impact of the Journal of Chemical Information and Modeling Special Issue on Women in Computational ChemistryAngelica Mazzolari, Ariane Nunes-Alves, Habibah A Wahab, et al.Journal of Chemical Theory and Computation|September 22, 2010
Structural Survey of Zinc Containing Proteins and the Development of the Zinc AMBER Force Field (ZAFF)Martin B Peters, Yue Yang, Bing Wang, et al.Journal of Computational Chemistry|March 27, 2002
Computation of the physio-chemical properties and data mining of large molecular collectionsAilan Cheng, David J Diller, Steven L Dixon, et al.Journal of Biomolecular NMR|April 24, 2013
Solution NMR refinement of a metal ion bound protein using metal ion inclusive restrained molecular dynamics methodsDhruva K Chakravorty, Bing Wang, Chul Won Lee, et al.Journal of Chemical Information and Modeling|July 3, 2019
Random Forest Refinement of Pairwise Potentials for Protein-Ligand Decoy DetectionJun Pei, Zheng Zheng, Hyunji Kim, et al.Pageof 179