K. Armacost

发表

Exploring the Claisen Rearrangement and Aldol Reaction “on Water” and in Catalytic Antibodies using QM/MM Simulations and the Examination of Ligand Induced Conformational Changes in Alkanesulfonate Monooxygenase using Molecular Dynamics

K. Armacost, 2013 .

Adaptive Landscape Flattening Accelerates Sampling of Alchemical Space in Multisite λ Dynamics.

Jonah Z. Vilseck, Kira A Armacost, Ryan L Hayes, 2017, The journal of physical chemistry. B.

Structural understanding of non-nucleoside inhibition in an elongating herpesvirus polymerase

A. W. Shaw, Mee Ra Heo, I. Raheem, 2021, Nature Communications.

Predicting Binding Free Energies in a Large Combinatorial Chemical Space Using Multisite λ Dynamics.

Jonah Z. Vilseck, C. Brooks, R. L. Hayes, 2018, The journal of physical chemistry letters.

Applications of Model-Based Target Pharmacology Assessment in Defining Drug Design and DMPK Strategies: GSK Experiences.

Robert W. Bondi, K. Armacost, M. Ho, 2022, Journal of medicinal chemistry.

Exploring the aldol reaction using catalytic antibodies and "on water" organocatalysts from QM/MM calculations.

Orlando Acevedo, Kira Armacost, O. Acevedo, 2014, Journal of the American Chemical Society.

Claisen rearrangements: insight into solvent effects and "on water" reactivity from QM/MM simulations.

Orlando Acevedo, Kira Armacost, O. Acevedo, 2010, Journal of the American Chemical Society.

Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation

M. Rudd, T. Mcdonald, S. Stachel, 2021, Nature Communications.

Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand-protein interactions.

Justin A. Lemkul, Fang-Yu Lin, Kenno Vanommeslaeghe, 2016, Bioorganic & medicinal chemistry.

Molecular Mechanism for Isoform-Selective Inhibition of Acyl Protein Thioesterases 1 and 2 (APT1 and APT2).

Brent R. Martin, C. Brooks, J. Stuckey, 2016, ACS chemical biology.

A molecular-inspired approach for predicting topology change in directional mobile wireless networks

Stuart D. Milner, Christopher C. Davis, David Coleman, 2011, 2011 Seventh International Conference on Intelligent Sensors, Sensor Networks and Information Processing.

Exploring the catalytic mechanism of alkanesulfonate monooxygenase using molecular dynamics.

O. Acevedo, J. Musila, H. Ellis, 2014, Biochemistry.

Exploring Novel Directions in Free Energy Calculations

Zoe Cournia, Sereina Riniker, Kira A Armacost, 2020, J. Chem. Inf. Model..

Biasing Potential Replica Exchange Multisite λ-Dynamics for Efficient Free Energy Calculations.

Kira A Armacost, Charles L Brooks, C. Brooks, 2015, Journal of chemical theory and computation.

Performance of multiple docking and refinement methods in the pose prediction D3R prospective Grand Challenge 2016

Andreas Verras, Xavier Fradera, Hongwu Wang, 2017, Journal of Computer-Aided Molecular Design.

Novel Directions in Free Energy Methods and Applications

Zoe Cournia, Sereina Riniker, Kira A Armacost, 2020, J. Chem. Inf. Model..

Claisen rearrangements: insight into solvent effects and "on water" reactivity from QM/MM simulations.

O. Acevedo, K. Armacost, 2010, Journal of the American Chemical Society.

Workflows and performances in the ranking prediction of 2016 D3R Grand Challenge 2: lessons learned from a collaborative effort

Yuan Hu, Andreas Verras, Hongwu Wang, 2017, Journal of Computer-Aided Molecular Design.

Exploring the aldol reaction using catalytic antibodies and "on water" organocatalysts from QM/MM calculations.

O. Acevedo, K. Armacost, 2014, Journal of the American Chemical Society.