Galvelis R - Search Results

1

NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics.

Galvelis R, Varela-Rial A, Doerr S, Fino R, Eastman P, Markland TE, Chodera JD, De Fabritiis G. Galvelis R, et al. J Chem Inf Model. 2023 Sep 25;63(18):5701-5708. doi: 10.1021/acs.jcim.3c00773. Epub 2023 Sep 11. J Chem Inf Model. 2023. PMID: 37694852 Free PMC article.

2

Flexibility and swing effect on the adsorption of energy-related gases on ZIF-8: combined experimental and simulation study.

Fairen-Jimenez D, Galvelis R, Torrisi A, Gellan AD, Wharmby MT, Wright PA, Mellot-Draznieks C, Düren T. Fairen-Jimenez D, et al. Among authors: galvelis r. Dalton Trans. 2012 Sep 21;41(35):10752-62. doi: 10.1039/c2dt30774j. Epub 2012 Jul 31. Dalton Trans. 2012. PMID: 22850926

3

A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning.

Galvelis R, Doerr S, Damas JM, Harvey MJ, De Fabritiis G. Galvelis R, et al. J Chem Inf Model. 2019 Aug 26;59(8):3485-3493. doi: 10.1021/acs.jcim.9b00439. Epub 2019 Aug 8. J Chem Inf Model. 2019. PMID: 31322877

4

SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials.

Eastman P, Behara PK, Dotson DL, Galvelis R, Herr JE, Horton JT, Mao Y, Chodera JD, Pritchard BP, Wang Y, De Fabritiis G, Markland TE. Eastman P, et al. Among authors: galvelis r. Sci Data. 2023 Jan 4;10(1):11. doi: 10.1038/s41597-022-01882-6. Sci Data. 2023. PMID: 36599873 Free PMC article.

5

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.

Eastman P, Galvelis R, Peláez RP, Abreu CRA, Farr SE, Gallicchio E, Gorenko A, Henry MM, Hu F, Huang J, Krämer A, Michel J, Mitchell JA, Pande VS, Rodrigues JP, Rodriguez-Guerra J, Simmonett AC, Singh S, Swails J, Turner P, Wang Y, Zhang I, Chodera JD, De Fabritiis G, Markland TE. Eastman P, et al. Among authors: galvelis r. J Phys Chem B. 2024 Jan 11;128(1):109-116. doi: 10.1021/acs.jpcb.3c06662. Epub 2023 Dec 28. J Phys Chem B. 2024. PMID: 38154096 Free PMC article.

6

Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials.

Sabanés Zariquiey F, Galvelis R, Gallicchio E, Chodera JD, Markland TE, De Fabritiis G. Sabanés Zariquiey F, et al. Among authors: galvelis r. J Chem Inf Model. 2024 Mar 11;64(5):1481-1485. doi: 10.1021/acs.jcim.3c02031. Epub 2024 Feb 20. J Chem Inf Model. 2024. PMID: 38376463

7

Psi4 1.4: Open-source software for high-throughput quantum chemistry.

Smith DGA, Burns LA, Simmonett AC, Parrish RM, Schieber MC, Galvelis R, Kraus P, Kruse H, Di Remigio R, Alenaizan A, James AM, Lehtola S, Misiewicz JP, Scheurer M, Shaw RA, Schriber JB, Xie Y, Glick ZL, Sirianni DA, O'Brien JS, Waldrop JM, Kumar A, Hohenstein EG, Pritchard BP, Brooks BR, Schaefer HF 3rd, Sokolov AY, Patkowski K, DePrince AE 3rd, Bozkaya U, King RA, Evangelista FA, Turney JM, Crawford TD, Sherrill CD. Smith DGA, et al. Among authors: galvelis r. J Chem Phys. 2020 May 14;152(18):184108. doi: 10.1063/5.0006002. J Chem Phys. 2020. PMID: 32414239 Free PMC article.

8

Neural Network and Nearest Neighbor Algorithms for Enhancing Sampling of Molecular Dynamics.

Galvelis R, Sugita Y. Galvelis R, et al. J Chem Theory Comput. 2017 Jun 13;13(6):2489-2500. doi: 10.1021/acs.jctc.7b00188. Epub 2017 May 4. J Chem Theory Comput. 2017. PMID: 28437616

9

Enhanced Conformational Sampling of N-Glycans in Solution with Replica State Exchange Metadynamics.

Galvelis R, Re S, Sugita Y. Galvelis R, et al. J Chem Theory Comput. 2017 May 9;13(5):1934-1942. doi: 10.1021/acs.jctc.7b00079. Epub 2017 Apr 19. J Chem Theory Comput. 2017. PMID: 28399363

10

TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations.

Pelaez RP, Simeon G, Galvelis R, Mirarchi A, Eastman P, Doerr S, Thölke P, Markland TE, De Fabritiis G. Pelaez RP, et al. Among authors: galvelis r. J Chem Theory Comput. 2024 May 28;20(10):4076-4087. doi: 10.1021/acs.jctc.4c00253. Epub 2024 May 14. J Chem Theory Comput. 2024. PMID: 38743033

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