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Advanced Potential Energy Surfaces for Molecular Simulation.
Albaugh A, Boateng HA, Bradshaw RT, Demerdash ON, Dziedzic J, Mao Y, Margul DT, Swails J, Zeng Q, Case DA, Eastman P, Wang LP, Essex JW, Head-Gordon M, Pande VS, Ponder JW, Shao Y, Skylaris CK, Todorov IT, Tuckerman ME, Head-Gordon T. Albaugh A, et al. Among authors: dziedzic j. J Phys Chem B. 2016 Sep 22;120(37):9811-32. doi: 10.1021/acs.jpcb.6b06414. J Phys Chem B. 2016. PMID: 27513316 Free PMC article. Review.
Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis.
Mao Y, Shao Y, Dziedzic J, Skylaris CK, Head-Gordon T, Head-Gordon M. Mao Y, et al. Among authors: dziedzic j. J Chem Theory Comput. 2017 May 9;13(5):1963-1979. doi: 10.1021/acs.jctc.7b00089. Epub 2017 May 1. J Chem Theory Comput. 2017. PMID: 28430427
These results are consistent with and further elucidate our findings in a previous study using a slightly different QM/AMOEBA model ( Dziedzic et al. J. Chem. Phys. 2016 , 145 , 124106 ). The implications of these results for further refinement of this model are als …
These results are consistent with and further elucidate our findings in a previous study using a slightly different QM/AMOEBA model ( Dzi …
Mutually polarizable QM/MM model with in situ optimized localized basis functions.
Dziedzic J, Head-Gordon T, Head-Gordon M, Skylaris CK. Dziedzic J, et al. J Chem Phys. 2019 Feb 21;150(7):074103. doi: 10.1063/1.5080384. J Chem Phys. 2019. PMID: 30795653
We extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. ...
We extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, …
67 results