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Journal of Chemical Theory and Computation|June 14, 2011
Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand ComplexesJohn C Faver, Mark L Benson, Xiao He, et al.Journal of Chemical Theory and Computation|June 1, 2021
Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel ProgramMadushanka Manathunga, Chi Jin, Vinícius Wilian D Cruzeiro, et al.The Journal of Chemical Physics|June 10, 2024
Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentialsYujun Tao, Timothy J Giese, Şölen Ekesan, et al.The Journal of Chemical Physics|November 4, 2017
The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactionsLori A Burns, John C Faver, Zheng Zheng, et al.Journal of Chemical Information and Modeling|March 9, 2026
Automated Force Field Developer and Optimizer Platform: Torsion ReparameterizationAlejandro Blanco-Gonzalez, William Betancourt, Ryan Michael Snyder, et al.Nature Communications|July 2, 2025
Cooperative and inhibitory ion transport in functionalized angstrom-scale two-dimensional channelsMingzhan Wang, Qinsi Xiong, Xiaolin Yue, et al.Chemical Society Reviews|July 2, 2021
A critical overview of computational approaches employed for COVID-19 drug discoveryEugene N Muratov, Rommie Amaro, Carolina H Andrade, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|March 1, 2018
Quantum Crystallography: Current Developments and Future PerspectivesAlessandro Genoni, Lukas Bučinský, Nicolas Claiser, et al.European Journal of Medicinal Chemistry|June 19, 2015
Thiosemicarbazones as Aedes aegypti larvicidalJoão Bosco P da Silva, Daniela Maria do A F Navarro, Aluizio G da Silva, et al.Journal of Chemical Information and Modeling|July 29, 2025
Recent Developments in Amber Biomolecular SimulationsDavid A Case, David S Cerutti, Vinícius Wilian D Cruzeiro, et al.Pageof 25