Shmilovich K - Search Results

1

Tutorial on Molecular Latent Space Simulators (LSSs): Spatially and Temporally Continuous Data-Driven Surrogate Dynamical Models of Molecular Systems.

Jones MS, Shmilovich K, Ferguson AL. Jones MS, et al. Among authors: shmilovich k. J Phys Chem A. 2024 Nov 14. doi: 10.1021/acs.jpca.4c05389. Online ahead of print. J Phys Chem A. 2024. PMID: 39540914

2

DiAMoNDBack: Diffusion-Denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces.

Jones MS, Shmilovich K, Ferguson AL. Jones MS, et al. Among authors: shmilovich k. J Chem Theory Comput. 2023 Nov 14;19(21):7908-7923. doi: 10.1021/acs.jctc.3c00840. Epub 2023 Oct 31. J Chem Theory Comput. 2023. PMID: 37906711

3

DEL-Dock: Molecular Docking-Enabled Modeling of DNA-Encoded Libraries.

Shmilovich K, Chen B, Karaletsos T, Sultan MM. Shmilovich K, et al. J Chem Inf Model. 2023 May 8;63(9):2719-2727. doi: 10.1021/acs.jcim.2c01608. Epub 2023 Apr 20. J Chem Inf Model. 2023. PMID: 37079427

4

Girsanov Reweighting Enhanced Sampling Technique (GREST): On-the-Fly Data-Driven Discovery of and Enhanced Sampling in Slow Collective Variables.

Shmilovich K, Ferguson AL. Shmilovich K, et al. J Phys Chem A. 2023 Apr 20;127(15):3497-3517. doi: 10.1021/acs.jpca.3c00505. Epub 2023 Apr 10. J Phys Chem A. 2023. PMID: 37036804

5

Temporally Coherent Backmapping of Molecular Trajectories From Coarse-Grained to Atomistic Resolution.

Shmilovich K, Stieffenhofer M, Charron NE, Hoffmann M. Shmilovich K, et al. J Phys Chem A. 2022 Dec 8;126(48):9124-9139. doi: 10.1021/acs.jpca.2c07716. Epub 2022 Nov 23. J Phys Chem A. 2022. PMID: 36417670 Free PMC article.

6

Orbital Mixer: Using Atomic Orbital Features for Basis-Dependent Prediction of Molecular Wavefunctions.

Shmilovich K, Willmott D, Batalov I, Kornbluth M, Mailoa J, Kolter JZ. Shmilovich K, et al. J Chem Theory Comput. 2022 Oct 11;18(10):6021-6030. doi: 10.1021/acs.jctc.2c00555. Epub 2022 Sep 19. J Chem Theory Comput. 2022. PMID: 36122312

7

Data-driven discovery of cardiolipin-selective small molecules by computational active learning.

Mohr B, Shmilovich K, Kleinwächter IS, Schneider D, Ferguson AL, Bereau T. Mohr B, et al. Among authors: shmilovich k. Chem Sci. 2022 Mar 2;13(16):4498-4511. doi: 10.1039/d2sc00116k. eCollection 2022 Apr 20. Chem Sci. 2022. PMID: 35656132 Free PMC article.

8

Computationally Guided Tuning of Peptide-Conjugated Perylene Diimide Self-Assembly.

Panda SS, Shmilovich K, Herringer NSM, Marin N, Ferguson AL, Tovar JD. Panda SS, et al. Among authors: shmilovich k. Langmuir. 2021 Jul 20;37(28):8594-8606. doi: 10.1021/acs.langmuir.1c01213. Epub 2021 Jul 2. Langmuir. 2021. PMID: 34213333

9

Computationally Guided Tuning of Amino Acid Configuration Influences the Chiroptical Properties of Supramolecular Peptide-π-Peptide Nanostructures.

Panda SS, Shmilovich K, Ferguson AL, Tovar JD. Panda SS, et al. Among authors: shmilovich k. Langmuir. 2020 Jun 23;36(24):6782-6792. doi: 10.1021/acs.langmuir.0c00961. Epub 2020 Jun 12. Langmuir. 2020. PMID: 32491857

10

Effect of Core Oligomer Length on the Phase Behavior and Assembly of π-Conjugated Peptides.

Jira ER, Shmilovich K, Kale TS, Ferguson A, Tovar JD, Schroeder CM. Jira ER, et al. Among authors: shmilovich k. ACS Appl Mater Interfaces. 2020 May 6;12(18):20722-20732. doi: 10.1021/acsami.0c02095. Epub 2020 Apr 23. ACS Appl Mater Interfaces. 2020. PMID: 32286786

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