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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.The 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|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 Molecular Graphics & Modelling|May 2, 2017
Internal abstraction of dynemicin A: An MD approachAngus Beane, Bill R Miller, Carol A ParishThe Journal of Physical Chemistry. A|May 25, 2007
Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics packageGustavo de M Seabra, Ross C Walker, Marcus Elstner, et al.Journal of Chemical Theory and Computation|April 11, 2025
LEGOLAS: A Machine Learning Method for Rapid and Accurate Predictions of Protein NMR Chemical ShiftsMikayla Y Darrows, Dimuthu Kodituwakku, Jinze Xue, et al.The Journal of Physical Chemistry. A|March 7, 2009
Theoretical studies of short polyproline systems: recalibration of a molecular rulerElena Dolghih, Wilfredo Ortiz, Seonah Kim, et al.Journal of Chemical Theory and Computation|April 1, 2021
Parametrization of Trivalent and Tetravalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water ModelsZhen Li, Lin Frank Song, Pengfei Li, et al.Pageof 37