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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.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.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.Journal of Computational Chemistry|October 4, 2005
The Amber biomolecular simulation programsDavid A Case, Thomas E Cheatham, Tom Darden, et al.Pageof 25