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Journal of Chemical Theory and Computation|May 4, 2022
Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular SimulationSimon Boothroyd, Lee-Ping Wang, David L Mobley, et al.Journal of Chemical Information and Modeling|February 12, 2019
QUBEKit: Automating the Derivation of Force Field Parameters from Quantum MechanicsJoshua T Horton, Alice E A Allen, Leela S Dodda, et al.Journal of Chemical Theory and Computation|July 15, 2021
Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force FieldLupeng Yang, Joshua T Horton, Michael C Payne, et al.Journal of Chemical Theory and Computation|May 9, 2022
Improving Force Field Accuracy by Training against Condensed-Phase Mixture PropertiesSimon Boothroyd, Owen C Madin, David L Mobley, et al.Communications Chemistry|November 2, 2022
An open-source molecular builder and free energy preparation workflowMateusz K Bieniek, Ben Cree, Rachael Pirie, et al.British Journal of Pharmacology|April 9, 2026
Therapeutic potential of small molecules that block receptor-induced Kv7/M-current suppression in neuroprotection, seizures, and painYoung Woo Kim, Pavan Kumar Behara, Lamees Alhassen, et al.Journal of Computer-Aided Molecular Design|November 25, 2011
Let's get honest about samplingDavid L MobleyJournal of Chemical Information and Modeling|April 22, 2021
Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free-Energy CalculationsLauren Nelson, Sofia Bariami, Chris Ringrose, et al.The Journal of Chemical Physics|November 17, 2019
Solubility prediction for a soluble organic molecule via chemical potentials from density of statesSimon Boothroyd, Jamshed AnwarNanoscale|July 1, 2015
Conceptual, self-assembling graphene nanocontainersSimon Boothroyd, Jamshed AnwarPageof 24