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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|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 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.Journal 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.Journal of Computational Chemistry|November 5, 2004
QMQSAR: utilization of a semiempirical probe potential in a field-based QSAR methodSteve Dixon, Kenneth M Merz, Giorgio Lauri, et al.The Journal of Physical Chemistry. A|May 12, 2009
Explicitly representing the solvation shell in continuum solvent calculationsEirik F da Silva, Hallvard F Svendsen, Kenneth M MerzJournal of Computer-Aided Molecular Design|October 5, 2016
On the fly estimation of host-guest binding free energies using the movable type method: participation in the SAMPL5 blind challengeNupur Bansal, Zheng Zheng, David S Cerutti, et al.Pageof 179