Head-Gordon T - Search Results

1

Local Disordered Region Sampling (LDRS) for ensemble modeling of proteins with experimentally undetermined or low confidence prediction segments.

Liu ZH, Teixeira JMC, Zhang O, Tsangaris TE, Li J, Gradinaru CC, Head-Gordon T, Forman-Kay JD. Liu ZH, et al. Among authors: head gordon t. Bioinformatics. 2023 Dec 1;39(12):btad739. doi: 10.1093/bioinformatics/btad739. Bioinformatics. 2023. PMID: 38060268 Free PMC article.

2

PED in 2024: improving the community deposition of structural ensembles for intrinsically disordered proteins.

Ghafouri H, Lazar T, Del Conte A, Tenorio Ku LG; PED Consortium; Tompa P, Tosatto SCE, Monzon AM. Ghafouri H, et al. Nucleic Acids Res. 2024 Jan 5;52(D1):D536-D544. doi: 10.1093/nar/gkad947. Nucleic Acids Res. 2024. PMID: 37904608 Free PMC article.

3

A Curated Rotamer Library for Common Post-Translational Modifications of Proteins.

Zhang O, Naik SA, Liu ZH, Forman-Kay J, Head-Gordon T. Zhang O, et al. Among authors: head gordon t. ArXiv [Preprint]. 2024 May 6:arXiv:2405.03120v1. ArXiv. 2024. PMID: 38764597 Free PMC article. Preprint.

4

The role of charge in microdroplet redox chemistry.

Heindel JP, LaCour RA, Head-Gordon T. Heindel JP, et al. Among authors: head gordon t. Nat Commun. 2024 Apr 30;15(1):3670. doi: 10.1038/s41467-024-47879-0. Nat Commun. 2024. PMID: 38693110 Free article.

5

Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning.

Li J, Liang J, Wang Z, Ptaszek AL, Liu X, Ganoe B, Head-Gordon M, Head-Gordon T. Li J, et al. Among authors: head gordon t. J Chem Theory Comput. 2024 Mar 12;20(5):2152-2166. doi: 10.1021/acs.jctc.3c01256. Epub 2024 Feb 8. J Chem Theory Comput. 2024. PMID: 38331423

6

Using machine learning to go beyond potential energy surface benchmarking for chemical reactivity.

Guan X, Heindel JP, Ko T, Yang C, Head-Gordon T. Guan X, et al. Among authors: head gordon t. Nat Comput Sci. 2023 Nov;3(11):965-974. doi: 10.1038/s43588-023-00549-5. Epub 2023 Nov 16. Nat Comput Sci. 2023. PMID: 38177593

7

Predicting the Raman Spectra of Liquid Water with a Monomer-Field Model.

LaCour RA, Heindel JP, Head-Gordon T. LaCour RA, et al. Among authors: head gordon t. J Phys Chem Lett. 2023 Dec 28;14(51):11742-11749. doi: 10.1021/acs.jpclett.3c02873. Epub 2023 Dec 20. J Phys Chem Lett. 2023. PMID: 38116782

8

ChatGPT Research Group for Optimizing the Crystallinity of MOFs and COFs.

Zheng Z, Zhang O, Nguyen HL, Rampal N, Alawadhi AH, Rong Z, Head-Gordon T, Borgs C, Chayes JT, Yaghi OM. Zheng Z, et al. Among authors: head gordon t. ACS Cent Sci. 2023 Nov 10;9(11):2161-2170. doi: 10.1021/acscentsci.3c01087. eCollection 2023 Nov 22. ACS Cent Sci. 2023. PMID: 38033801 Free PMC article.

9

The Energetic Origins of Pi-Pi Contacts in Proteins.

Carter-Fenk K, Liu M, Pujal L, Loipersberger M, Tsanai M, Vernon RM, Forman-Kay JD, Head-Gordon M, Heidar-Zadeh F, Head-Gordon T. Carter-Fenk K, et al. Among authors: head gordon t. J Am Chem Soc. 2023 Nov 2;145(45):24836-51. doi: 10.1021/jacs.3c09198. Online ahead of print. J Am Chem Soc. 2023. PMID: 37917924 Free PMC article.

10

Greater transferability and accuracy of norm-conserving pseudopotentials using nonlinear core corrections.

Li WL, Chen K, Rossomme E, Head-Gordon M, Head-Gordon T. Li WL, et al. Among authors: head gordon t. Chem Sci. 2023 Sep 14;14(39):10934-10943. doi: 10.1039/d3sc03709f. eCollection 2023 Oct 11. Chem Sci. 2023. PMID: 37829021 Free PMC article.

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