Kulik HJ - Search Results

1

The energetic landscape of CH-π interactions in protein-carbohydrate binding.

Keys AM, Kastner DW, Kiessling LL, Kulik HJ. Keys AM, et al. Among authors: kulik hj. Chem Sci. 2024 Dec 3. doi: 10.1039/d4sc06246a. Online ahead of print. Chem Sci. 2024. PMID: 39669175 Free PMC article.

2

Predicting electronic structure properties of transition metal complexes with neural networks.

Janet JP, Kulik HJ. Janet JP, et al. Among authors: kulik hj. Chem Sci. 2017 Jul 1;8(7):5137-5152. doi: 10.1039/c7sc01247k. Epub 2017 May 17. Chem Sci. 2017. PMID: 30155224 Free PMC article.

3

A quantitative uncertainty metric controls error in neural network-driven chemical discovery.

Janet JP, Duan C, Yang T, Nandy A, Kulik HJ. Janet JP, et al. Among authors: kulik hj. Chem Sci. 2019 Jul 11;10(34):7913-7922. doi: 10.1039/c9sc02298h. eCollection 2019 Sep 14. Chem Sci. 2019. PMID: 31588334 Free PMC article.

4

Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles.

Duan C, Chen S, Taylor MG, Liu F, Kulik HJ. Duan C, et al. Among authors: kulik hj. Chem Sci. 2021 Sep 2;12(39):13021-13036. doi: 10.1039/d1sc03701c. eCollection 2021 Oct 13. Chem Sci. 2021. PMID: 34745533 Free PMC article.

5

Probing the Mechanism of Isonitrile Formation by a Non-Heme Iron(II)-Dependent Oxidase/Decarboxylase.

Del Rio Flores A, Kastner DW, Du Y, Narayanamoorthy M, Shen Y, Cai W, Vennelakanti V, Zill NA, Dell LB, Zhai R, Kulik HJ, Zhang W. Del Rio Flores A, et al. Among authors: kulik hj. J Am Chem Soc. 2022 Apr 6;144(13):5893-5901. doi: 10.1021/jacs.1c12891. Epub 2022 Mar 7. J Am Chem Soc. 2022. PMID: 35254829 Free PMC article.

6

MOFSimplify, machine learning models with extracted stability data of three thousand metal-organic frameworks.

Nandy A, Terrones G, Arunachalam N, Duan C, Kastner DW, Kulik HJ. Nandy A, et al. Among authors: kulik hj. Sci Data. 2022 Mar 11;9(1):74. doi: 10.1038/s41597-022-01181-0. Sci Data. 2022. PMID: 35277533 Free PMC article.

7

When are two hydrogen bonds better than one? Accurate first-principles models explain the balance of hydrogen bond donors and acceptors found in proteins.

Vennelakanti V, Qi HW, Mehmood R, Kulik HJ. Vennelakanti V, et al. Among authors: kulik hj. Chem Sci. 2020 Nov 19;12(3):1147-1162. doi: 10.1039/d0sc05084a. eCollection 2021 Jan 21. Chem Sci. 2020. PMID: 35382134 Free PMC article.

8

Influence of the Greater Protein Environment on the Electrostatic Potential in Metalloenzyme Active Sites: The Case of Formate Dehydrogenase.

Nazemi A, Steeves AH, Kastner DW, Kulik HJ. Nazemi A, et al. Among authors: kulik hj. J Phys Chem B. 2022 Jun 9;126(22):4069-4079. doi: 10.1021/acs.jpcb.2c02260. Epub 2022 May 24. J Phys Chem B. 2022. PMID: 35609244

9

Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost.

Duan C, Chu DBK, Nandy A, Kulik HJ. Duan C, et al. Among authors: kulik hj. Chem Sci. 2022 Apr 5;13(17):4962-4971. doi: 10.1039/d2sc00393g. eCollection 2022 May 4. Chem Sci. 2022. PMID: 35655882 Free PMC article.

10

Emergence of a proton exchange-based isomerization and lactonization mechanism in the plant coumarin synthase COSY.

Kim CY, Mitchell AJ, Kastner DW, Albright CE, Gutierrez MA, Glinkerman CM, Kulik HJ, Weng JK. Kim CY, et al. Among authors: kulik hj. Nat Commun. 2023 Feb 3;14(1):597. doi: 10.1038/s41467-023-36299-1. Nat Commun. 2023. PMID: 36737607 Free PMC article.

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