Armacost KA - Search Results

1

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

Soteras Gutiérrez I, Lin FY, Vanommeslaeghe K, Lemkul JA, Armacost KA, Brooks CL 3rd, MacKerell AD Jr. Soteras Gutiérrez I, et al. Among authors: armacost ka. Bioorg Med Chem. 2016 Oct 15;24(20):4812-4825. doi: 10.1016/j.bmc.2016.06.034. Epub 2016 Jun 18. Bioorg Med Chem. 2016. PMID: 27353885 Free PMC article.

2

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

Armacost KA, Goh GB, Brooks CL 3rd. Armacost KA, et al. J Chem Theory Comput. 2015 Mar 10;11(3):1267-77. doi: 10.1021/ct500894k. J Chem Theory Comput. 2015. PMID: 26579773 Free PMC article.

3

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

Won SJ, Davda D, Labby KJ, Hwang SY, Pricer R, Majmudar JD, Armacost KA, Rodriguez LA, Rodriguez CL, Chong FS, Torossian KA, Palakurthi J, Hur ES, Meagher JL, Brooks CL 3rd, Stuckey JA, Martin BR. Won SJ, et al. Among authors: armacost ka. ACS Chem Biol. 2016 Dec 16;11(12):3374-3382. doi: 10.1021/acschembio.6b00720. Epub 2016 Oct 31. ACS Chem Biol. 2016. PMID: 27748579 Free PMC article.

4

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

Hayes RL, Armacost KA, Vilseck JZ, Brooks CL 3rd. Hayes RL, et al. Among authors: armacost ka. J Phys Chem B. 2017 Apr 20;121(15):3626-3635. doi: 10.1021/acs.jpcb.6b09656. Epub 2017 Feb 10. J Phys Chem B. 2017. PMID: 28112940 Free PMC article.

5

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

Vilseck JZ, Armacost KA, Hayes RL, Goh GB, Brooks CL 3rd. Vilseck JZ, et al. Among authors: armacost ka. J Phys Chem Lett. 2018 Jun 21;9(12):3328-3332. doi: 10.1021/acs.jpclett.8b01284. Epub 2018 Jun 6. J Phys Chem Lett. 2018. PMID: 29847134 Free PMC article.

6

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

Chen EP, Bondi RW, Zhang C, Price DJ, Ho MH, Armacost KA, DeMartino MP. Chen EP, et al. Among authors: armacost ka. J Med Chem. 2022 May 12;65(9):6926-6939. doi: 10.1021/acs.jmedchem.2c00330. Epub 2022 May 2. J Med Chem. 2022. PMID: 35500041

7

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

Armacost K, Acevedo O. Armacost K, et al. J Am Chem Soc. 2014 Jan 8;136(1):147-56. doi: 10.1021/ja405614p. Epub 2013 Dec 17. J Am Chem Soc. 2014. PMID: 24344918

8

Novel Directions in Free Energy Methods and Applications.

Armacost KA, Riniker S, Cournia Z. Armacost KA, et al. J Chem Inf Model. 2020 Jan 27;60(1):1-5. doi: 10.1021/acs.jcim.9b01174. J Chem Inf Model. 2020. PMID: 31983210 No abstract available.

9

Exploring Novel Directions in Free Energy Calculations.

Armacost KA, Riniker S, Cournia Z. Armacost KA, et al. J Chem Inf Model. 2020 Nov 23;60(11):5283-5286. doi: 10.1021/acs.jcim.0c01266. J Chem Inf Model. 2020. PMID: 33222441 No abstract available.

10

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

Acevedo O, Armacost K. Acevedo O, et al. J Am Chem Soc. 2010 Feb 17;132(6):1966-75. doi: 10.1021/ja908680c. J Am Chem Soc. 2010. PMID: 20088521

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