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Table representation of search results timeline featuring number of search results per year.
Year | Number of Results |
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2020 | 2 |
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2024 | 1 |
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MPI-parallelization of the grid inhomogeneous solvation theory calculation.
J Comput Chem. 2024 Apr 15;45(10):633-637. doi: 10.1002/jcc.27278. Epub 2023 Dec 10.
J Comput Chem. 2024.
PMID: 38071482
AmberTools.
Case DA, Aktulga HM, Belfon K, Cerutti DS, Cisneros GA, Cruzeiro VWD, Forouzesh N, Giese TJ, Götz AW, Gohlke H, Izadi S, Kasavajhala K, Kaymak MC, King E, Kurtzman T, Lee TS, Li P, Liu J, Luchko T, Luo R, Manathunga M, Machado MR, Nguyen HM, O'Hearn KA, Onufriev AV, Pan F, Pantano S, Qi R, Rahnamoun A, Risheh A, Schott-Verdugo S, Shajan A, Swails J, Wang J, Wei H, Wu X, Wu Y, Zhang S, Zhao S, Zhu Q, Cheatham TE 3rd, Roe DR, Roitberg A, Simmerling C, York DM, Nagan MC, Merz KM Jr.
Case DA, et al.
J Chem Inf Model. 2023 Oct 23;63(20):6183-6191. doi: 10.1021/acs.jcim.3c01153. Epub 2023 Oct 8.
J Chem Inf Model. 2023.
PMID: 37805934
Free PMC article.
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Quantifying the effects of lossy compression on energies calculated from molecular dynamics trajectories.
Roe DR, Brooks BR.
Roe DR, et al.
Protein Sci. 2022 Dec;31(12):e4511. doi: 10.1002/pro.4511.
Protein Sci. 2022.
PMID: 36382864
Free PMC article.
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Improving the speed of volumetric density map generation via cubic spline interpolation.
Roe DR, Brooks BR.
Roe DR, et al.
J Mol Graph Model. 2021 May;104:107832. doi: 10.1016/j.jmgm.2021.107832. Epub 2021 Jan 4.
J Mol Graph Model. 2021.
PMID: 33444979
Free PMC article.
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A protocol for preparing explicitly solvated systems for stable molecular dynamics simulations.
Roe DR, Brooks BR.
Roe DR, et al.
J Chem Phys. 2020 Aug 7;153(5):054123. doi: 10.1063/5.0013849.
J Chem Phys. 2020.
PMID: 32770927
Free PMC article.
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A deep learning approach for the blind logP prediction in SAMPL6 challenge.
Prasad S, Brooks BR.
Prasad S, et al.
J Comput Aided Mol Des. 2020 May;34(5):535-542. doi: 10.1007/s10822-020-00292-3. Epub 2020 Jan 30.
J Comput Aided Mol Des. 2020.
PMID: 32002779
Free PMC article.
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Finding multiple reaction pathways via global optimization of action.
Lee J, Lee IH, Joung I, Lee J, Brooks BR.
Lee J, et al.
Nat Commun. 2017 May 26;8:15443. doi: 10.1038/ncomms15443.
Nat Commun. 2017.
PMID: 28548089
Free PMC article.
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