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Journal of the American Chemical Society|December 11, 2012
Energetics of zinc-mediated interactions in the allosteric pathways of metal sensor proteinsDhruva K Chakravorty, Trent M Parker, Alfredo J Guerra, et al.Chemical Reviews|February 11, 2020
Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular MaterialsTammie R Nelson, Alexander J White, Josiah A Bjorgaard, et al.Journal of Chemical Theory and Computation|August 18, 2022
JAX-ReaxFF: A Gradient-Based Framework for Fast Optimization of Reactive Force FieldsMehmet Cagri Kaymak, Ali Rahnamoun, Kurt A O'Hearn, et al.Journal of Biomolecular Structure & Dynamics|October 19, 2020
Exploring the concerted mechanistic pathway for HIV-1 PR-substrate revealed by umbrella sampling simulationZainab K Sanusi, Monsurat M Lawal, Pancham Lal Gupta, et al.Nature Communications|June 15, 2018
Coherent exciton-vibrational dynamics and energy transfer in conjugated organicsTammie R Nelson, Dianelys Ondarse-Alvarez, Nicolas Oldani, et al.Bioconjugate Chemistry|October 4, 2018
A Mechanistic Investigation of Methylene Blue and Heparin Interactions and Their Photoacoustic EnhancementJunxin Wang, Ananthakrishnan Soundaram Jeevarathinam, Kathryn Humphries, et al.Communications Biology|November 21, 2018
Trapping intermediates in metal transfer reactions of the CusCBAF export pump of Escherichia coliKelly N Chacón, Jonathan Perkins, Zachary Mathe, et al.Journal of Chemical Theory and Computation|November 3, 2020
ReaxFF/AMBER-A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics SimulationsAli Rahnamoun, Mehmet Cagri Kaymak, Madushanka Manathunga, et al.Journal of the American Chemical Society|May 5, 2005
Pairwise decomposition of residue interaction energies using semiempirical quantum mechanical methods in studies of protein-ligand interactionKaushik Raha, Arjan J van der Vaart, Kevin E Riley, et al.Journal of Chemical Theory and Computation|June 4, 2026
Molecular Quantum Computations on a ProteinAkhil Shajan, Danil Kaliakin, Fangchun Liang, et al.Pageof 37