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Methods in Molecular Biology (Clifton, N.J.)|October 30, 2020
Parameterization of a Dioxygen Binding Metal Site Using the MCPB.py ProgramPengfei Li, Kenneth M MerzPhysical Chemistry Chemical Physics : PCCP|March 26, 2010
Importance of loop dynamics in the neocarzinostatin chromophore binding and release mechanismsBing Wang, Kenneth M MerzJournal of Chemical Information and Modeling|November 5, 2025
PEAS: An Application for Autonomous Precision Conformation SamplingMithony Keng, Kenneth M MerzJournal of Chemical Theory and Computation|February 17, 2025
Integrating Machine Learning and Quantum Circuits for Proton Affinity PredictionsHongni Jin, Kenneth M MerzJournal of Chemical Information and Modeling|April 8, 2024
Modeling Zinc Complexes Using Neural NetworksHongni Jin, Kenneth M MerzJournal of Chemical Theory and Computation|May 14, 2024
LigandDiff: de Novo Ligand Design for 3D Transition Metal Complexes with Diffusion ModelsHongni Jin, Kenneth M MerzBiochemistry|November 20, 2009
Computational studies of ammonia channel function in glutamine 5'-phosphoribosylpyrophosphate amidotransferaseXiang S Wang, Adrian E Roitberg, Nigel G J RichardsThe Journal of Physical Chemistry. B|October 16, 2014
Underlying thermodynamics of pH-dependent allosteryNatali V Di Russo, Marcelo A Martí, Adrian E RoitbergJournal of Chemical Information and Modeling|August 24, 2014
Catalytic mechanism of L,D-transpeptidase 2 from Mycobacterium tuberculosis described by a computational approach: insights for the design of new antibiotics drugsJosé Rogério A Silva, Adrian E Roitberg, Cláudio Nahum AlvesJournal of the American Chemical Society|February 4, 2020
Exploring Coupled Redox and pH Processes with a Force-Field-Based Approach: Applications to Five Different SystemsVinícius Wilian D Cruzeiro, Gustavo Troiano Feliciano, Adrian E RoitbergPageof 37