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Chemical Reviews|September 9, 2025
Exploring the Frontiers of Computational NMR: Methods, Applications, and ChallengesSusanta Das, Kenneth M MerzJournal of Chemical Information and Modeling|January 11, 2024
Molecular Gas-Phase Conformational EnsemblesSusanta Das, Kenneth M MerzJournal of Chemical Information and Modeling|March 29, 2021
AutoGraph: Autonomous Graph-Based Clustering of Small-Molecule ConformationsKiyoto Aramis Tanemura, Susanta Das, Kenneth M MerzAnalytical Chemistry|July 2, 2020
Metabolite Structure Assignment Using In Silico NMR TechniquesSusanta Das, Arthur S Edison, Kenneth M MerzJournal of Chemical Information and Modeling|August 7, 2023
Rapid and Automated Ab Initio Metabolite Collisional Cross Section Prediction from SMILES InputSusanta Das, Laleh Dinpazhoh, Kiyoto Aramis Tanemura, et al.Journal of Chemical Theory and Computation|June 15, 2026
Quantum-Centric Alchemical Free Energy CalculationsMilana Bazayeva, Zhen Li, Danil Kaliakin, et al.Journal of Chemical Theory and Computation|June 4, 2026
Molecular Quantum Computations on a ProteinAkhil Shajan, Danil Kaliakin, Fangchun Liang, et al.Accounts of Chemical Research|August 8, 2014
Using quantum mechanical approaches to study biological systemsKenneth M MerzJournal of Chemical Theory and Computation|May 15, 2010
Limits of Free Energy Computation for Protein-Ligand InteractionsKenneth M MerzJournal 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 25