Dokholyan NV - Search Results

1

Mechanical Counterbalance of Kinesin and Dynein Motors in a Microtubular Network Regulates Cell Mechanics, 3D Architecture, and Mechanosensing.

Zhovmer AS, Manning A, Smith C, Hayes JB, Burnette DT, Wang J, Cartagena-Rivera AX, Dokholyan NV, Singh RK, Tabdanov ED. Zhovmer AS, et al. Among authors: dokholyan nv. ACS Nano. 2021 Nov 23;15(11):17528-17548. doi: 10.1021/acsnano.1c04435. Epub 2021 Oct 22. ACS Nano. 2021. PMID: 34677937 Free PMC article.

2

MedusaDock 2.0: Efficient and Accurate Protein-Ligand Docking With Constraints.

Wang J, Dokholyan NV. Wang J, et al. Among authors: dokholyan nv. J Chem Inf Model. 2019 Jun 24;59(6):2509-2515. doi: 10.1021/acs.jcim.8b00905. Epub 2019 Apr 17. J Chem Inf Model. 2019. PMID: 30946779 Free PMC article.

3

Mapping allosteric communications within individual proteins.

Wang J, Jain A, McDonald LR, Gambogi C, Lee AL, Dokholyan NV. Wang J, et al. Among authors: dokholyan nv. Nat Commun. 2020 Jul 31;11(1):3862. doi: 10.1038/s41467-020-17618-2. Nat Commun. 2020. PMID: 32737291 Free PMC article.

4

Guiding Conventional Protein-Ligand Docking Software with Convolutional Neural Networks.

Jiang H, Fan M, Wang J, Sarma A, Mohanty S, Dokholyan NV, Mahdavi M, Kandemir MT. Jiang H, et al. Among authors: dokholyan nv. J Chem Inf Model. 2020 Oct 26;60(10):4594-4602. doi: 10.1021/acs.jcim.0c00542. Epub 2020 Oct 14. J Chem Inf Model. 2020. PMID: 33100014 Free PMC article.

5

Prefusion spike protein stabilization through computational mutagenesis.

Zhang DY, Wang J, Dokholyan NV. Zhang DY, et al. Among authors: dokholyan nv. Proteins. 2021 Apr;89(4):399-408. doi: 10.1002/prot.26025. Epub 2020 Dec 4. Proteins. 2021. PMID: 33231324 Free PMC article.

6

GPU-Accelerated Flexible Molecular Docking.

Fan M, Wang J, Jiang H, Feng Y, Mahdavi M, Madduri K, Kandemir MT, Dokholyan NV. Fan M, et al. Among authors: dokholyan nv. J Phys Chem B. 2021 Feb 4;125(4):1049-1060. doi: 10.1021/acs.jpcb.0c09051. Epub 2021 Jan 26. J Phys Chem B. 2021. PMID: 33497567 Free PMC article.

7

Titr-DMD-A Rapid, Coarse-Grained Quasi-All-Atom Constant pH Molecular Dynamics Framework.

Reilley DJ, Wang J, Dokholyan NV, Alexandrova AN. Reilley DJ, et al. Among authors: dokholyan nv. J Chem Theory Comput. 2021 Jul 13;17(7):4538-4549. doi: 10.1021/acs.jctc.1c00338. Epub 2021 Jun 24. J Chem Theory Comput. 2021. PMID: 34165292 Free PMC article.

8

Two-input protein logic gate for computation in living cells.

Vishweshwaraiah YL, Chen J, Chirasani VR, Tabdanov ED, Dokholyan NV. Vishweshwaraiah YL, et al. Among authors: dokholyan nv. Nat Commun. 2021 Nov 16;12(1):6615. doi: 10.1038/s41467-021-26937-x. Nat Commun. 2021. PMID: 34785644 Free PMC article.

9

Yuel: Improving the Generalizability of Structure-Free Compound-Protein Interaction Prediction.

Wang J, Dokholyan NV. Wang J, et al. Among authors: dokholyan nv. J Chem Inf Model. 2022 Feb 14;62(3):463-471. doi: 10.1021/acs.jcim.1c01531. Epub 2022 Feb 1. J Chem Inf Model. 2022. PMID: 35103472 Free PMC article.

10

NeuralDock: Rapid and Conformation-Agnostic Docking of Small Molecules.

Sha CM, Wang J, Dokholyan NV. Sha CM, et al. Among authors: dokholyan nv. Front Mol Biosci. 2022 Mar 22;9:867241. doi: 10.3389/fmolb.2022.867241. eCollection 2022. Front Mol Biosci. 2022. PMID: 35392534 Free PMC article.

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