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Journal of Chemical Theory and Computation|June 7, 2018
Photoexcited Nonadiabatic Dynamics of Solvated Push-Pull π-Conjugated Oligomers with the NEXMD SoftwareAndrew E Sifain, Josiah A Bjorgaard, Tammie R Nelson, et al.Journal of Chemical Theory and Computation|July 9, 2020
NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics SimulationsWalter Malone, Benjamin Nebgen, Alexander White, et al.Journal of Computational Chemistry|October 4, 2005
The Amber biomolecular simulation programsDavid A Case, Thomas E Cheatham, Tom Darden, et al.RSC Chemical Biology|August 30, 2021
Mechanisms of allosteric and mixed mode aromatase inhibitorsSamson A Souza, Abby Held, Wenjie J Lu, 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 the American Society for Mass Spectrometry|April 4, 2022
In Silico Collision Cross Section Calculations to Aid Metabolite AnnotationSusanta Das, Kiyoto Aramis Tanemura, Laleh Dinpazhoh, et al.Research Square|April 1, 2025
Accurate quantum-centric simulations of supramolecular interactionsDanil Kaliakin, Akhil Shajan, Javier Robledo Moreno, et al.Journal of Chemical Theory and Computation|July 8, 2025
Toward Quantum-Centric Simulations of Extended Molecules: Sample-Based Quantum Diagonalization Enhanced with Density Matrix Embedding TheoryAkhil Shajan, Danil Kaliakin, Abhishek Mitra, et al.Pageof 37