Showing results (1-10 of 13) with videos related to
Sort By:
Pageof 2
Journal of Chemical Information and Modeling|May 5, 2018
The Transition from Academia: Overcoming the Barrier to a Career in the Drug Discovery IndustryKira A ArmacostJournal of Chemical Information and Modeling|September 17, 2019
Women Make COMP: Mentoring the Next Generation of Women in Computational ChemistryGiulia Palermo, Kira A Armacost, Maria C NaganJournal of Chemical Theory and Computation|November 19, 2015
Biasing Potential Replica Exchange Multisite λ-Dynamics for Efficient Free Energy CalculationsKira A Armacost, Garrett B Goh, Charles L BrooksThe Journal of Physical Chemistry. B|January 24, 2017
Adaptive Landscape Flattening Accelerates Sampling of Alchemical Space in Multisite λ DynamicsRyan L Hayes, Kira A Armacost, Jonah Z Vilseck, et al.The Journal of Physical Chemistry Letters|May 31, 2018
Predicting Binding Free Energies in a Large Combinatorial Chemical Space Using Multisite λ DynamicsJonah Z Vilseck, Kira A Armacost, Ryan L Hayes, et al.Bioorganic & Medicinal Chemistry|June 30, 2016
Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand-protein interactionsIgnacio Soteras Gutiérrez, Fang-Yu Lin, Kenno Vanommeslaeghe, et al.Journal of Medicinal Chemistry|May 2, 2022
Applications of Model-Based Target Pharmacology Assessment in Defining Drug Design and DMPK Strategies: GSK ExperiencesEmile P Chen, Robert W Bondi, Carolyn Zhang, et al.Journal of Computer-Aided Molecular Design|September 16, 2017
Performance of multiple docking and refinement methods in the pose prediction D3R prospective Grand Challenge 2016Xavier Fradera, Andreas Verras, Yuan Hu, et al.Journal of Computer-Aided Molecular Design|October 8, 2017
Workflows and performances in the ranking prediction of 2016 D3R Grand Challenge 2: lessons learned from a collaborative effortYing-Duo Gao, Yuan Hu, Alejandro Crespo, et al.Nature Communications|May 25, 2021
Structural understanding of non-nucleoside inhibition in an elongating herpesvirus polymeraseRobert P Hayes, Mee Ra Heo, Mark Mason, et al.Pageof 2