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. 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. Update in: Bioinformatics. 2024 Jul 1;40(7):btae444. doi: 10.1093/bioinformatics/btae444 PMID: 38764597 Free PMC article. Updated. Preprint.

4

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. Bioinformatics. 2024 Jul 1;40(7):btae444. doi: 10.1093/bioinformatics/btae444. Bioinformatics. 2024. PMID: 38995731 Free PMC article.

5

Computational Methods to Investigate Intrinsically Disordered Proteins and their Complexes.

Liu ZH, Tsanai M, Zhang O, Forman-Kay J, Head-Gordon T. Liu ZH, et al. Among authors: head gordon t. ArXiv [Preprint]. 2024 Sep 3:arXiv:2409.02240v1. ArXiv. 2024. PMID: 39279844 Free PMC article. Preprint.

6

UCBShift 2.0: Bridging the Gap from Backbone to Side Chain Protein Chemical Shift Prediction for Protein Structures.

Ptaszek AL, Li J, Konrat R, Platzer G, Head-Gordon T. Ptaszek AL, et al. Among authors: head gordon t. J Am Chem Soc. 2024 Nov 20;146(46):31733-31745. doi: 10.1021/jacs.4c10474. Epub 2024 Nov 12. J Am Chem Soc. 2024. PMID: 39531038

7

Near equivalence of polarizability and bond order flux metrics for describing covalent bond rearrangements.

Kim L, Head-Gordon T. Kim L, et al. Among authors: head gordon t. Phys Chem Chem Phys. 2024 Nov 7;26(43):27459-27465. doi: 10.1039/d4cp03337j. Phys Chem Chem Phys. 2024. PMID: 39449283

8

Analytical ab initio hessian from a deep learning potential for transition state optimization.

Yuan EC, Kumar A, Guan X, Hermes ED, Rosen AS, Zádor J, Head-Gordon T, Blau SM. Yuan EC, et al. Among authors: head gordon t. Nat Commun. 2024 Oct 14;15(1):8865. doi: 10.1038/s41467-024-52481-5. Nat Commun. 2024. PMID: 39402016 Free PMC article.

9

Completely Multipolar Model as a General Framework for Many-Body Interactions as Illustrated for Water.

Heindel JP, Sami S, Head-Gordon T. Heindel JP, et al. Among authors: head gordon t. J Chem Theory Comput. 2024 Oct 8;20(19):8594-8608. doi: 10.1021/acs.jctc.4c00812. Epub 2024 Sep 17. J Chem Theory Comput. 2024. PMID: 39288266

10

Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga₄L₆^12- Nanocage.

Reinhardt CR, Manetsch MT, Li WL, Román-Leshkov Y, Head-Gordon T, Kulik HJ. Reinhardt CR, et al. Among authors: head gordon t. Inorg Chem. 2024 Aug 5;63(31):14609-14622. doi: 10.1021/acs.inorgchem.4c02113. Epub 2024 Jul 24. Inorg Chem. 2024. PMID: 39049593

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