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Journal of Computational Chemistry|May 10, 2012
Comment on "A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation"Benjamin P Roberts, Gustavo M Seabra, Adrian E Roitberg, 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.Current Topics in Medicinal Chemistry|May 3, 2017
A Perspective on Water Site Prediction Methods for Structure Based Drug DesignAlan P Graves, Ian D Wall, Colin M Edge, 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 Chemical Theory and Computation|June 4, 2026
Molecular Quantum Computations on a ProteinAkhil Shajan, Danil Kaliakin, Fangchun Liang, et al.Biochemistry|March 8, 2012
Solution structure of Mycobacterium tuberculosis NmtR in the apo state: insights into Ni(II)-mediated allosteryChul Won Lee, Dhruva K Chakravorty, Feng-Ming James Chang, et al.Plos One|May 5, 2011
The energy computation paradox and ab initio protein foldingJohn C Faver, Mark L Benson, Xiao He, et al.Journal of Chemical Theory and Computation|January 9, 2023
AMBER Free Energy Tools: A New Framework for the Design of Optimized Alchemical Transformation PathwaysHsu-Chun Tsai, Tai-Sung Lee, Abir Ganguly, et al.Biochemistry|September 20, 2006
Exploring the role of the active site cysteine in human muscle creatine kinasePan-Fen Wang, Allen J Flynn, Mor M Naor, et al.Pageof 24