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Journal of Chemical Theory and Computation|September 11, 2025
Simulating Metal Complex Formation and Ligand Exchange: Unraveling the Interplay between Entropy, Kinetics, and Mechanisms on the Chelate EffectLuca Sagresti, Luca Benedetti, Kenneth M Merz, et al.Journal of Chemical Theory and Computation|April 3, 2025
Ion-Induced Dipole Interactions Matter in Metadynamics Simulation of Transition Metal Ion TransportersMajid Jafari, Luca Sagresti, Jian Hu, et al.Biochemistry|April 27, 2010
Computational study of the resistance shown by the subtype B/HIV-1 protease to currently known inhibitorsAlessandro Genoni, Giulia Morra, Kenneth M Merz, et al.Journal of Chemical Theory and Computation|February 19, 2015
KECSA-Movable Type Implicit Solvation Model (KMTISM)Zheng Zheng, Ting Wang, Pengfei Li, et al.Biochemistry|June 17, 2015
Models for the Metal Transfer Complex of the N-Terminal Region of CusB and CusFMelek N Ucisik, Dhruva K Chakravorty, Kenneth M MerzThe Journal of Physical Chemistry. B|May 16, 2025
Implicit Solvent Sample-Based Quantum DiagonalizationDanil Kaliakin, Akhil Shajan, Fangchun Liang, et al.Journal of Chemical Theory and Computation|March 26, 2013
Conformational analysis and parallel QM/MM X-ray refinement of protein bound anti-Alzheimer drug donepezilZheng Fu, Xue Li, Yipu Miao, et al.Biochemistry|November 7, 2009
Apo and nickel-bound forms of the Pyrococcus horikoshii species of the metalloregulatory protein: NikR characterized by molecular dynamics simulationsDaniel J Sindhikara, Adrian E Roitberg, Kenneth M MerzBiochemistry|August 31, 2013
Structure and dynamics of the N-terminal domain of the Cu(I) binding protein CusBMelek N Ucisik, Dhruva K Chakravorty, Kenneth M MerzJournal of Chemical Information and Modeling|August 7, 2023
Rapid and Automated Ab Initio Metabolite Collisional Cross Section Prediction from SMILES InputSusanta Das, Laleh Dinpazhoh, Kiyoto Aramis Tanemura, et al.Pageof 50