Gohlke H - Search Results

1

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. Among authors: gohlke h. 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.

2

Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes.

Gohlke H, Kiel C, Case DA. Gohlke H, et al. J Mol Biol. 2003 Jul 18;330(4):891-913. doi: 10.1016/s0022-2836(03)00610-7. J Mol Biol. 2003. PMID: 12850155

3

Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-Raf.

Gohlke H, Case DA. Gohlke H, et al. J Comput Chem. 2004 Jan 30;25(2):238-50. doi: 10.1002/jcc.10379. J Comput Chem. 2004. PMID: 14648622

4

Change in protein flexibility upon complex formation: analysis of Ras-Raf using molecular dynamics and a molecular framework approach.

Gohlke H, Kuhn LA, Case DA. Gohlke H, et al. Proteins. 2004 Aug 1;56(2):322-37. doi: 10.1002/prot.20116. Proteins. 2004. PMID: 15211515

5

The Amber biomolecular simulation programs.

Case DA, Cheatham TE 3rd, Darden T, Gohlke H, Luo R, Merz KM Jr, Onufriev A, Simmerling C, Wang B, Woods RJ. Case DA, et al. Among authors: gohlke h. J Comput Chem. 2005 Dec;26(16):1668-88. doi: 10.1002/jcc.20290. J Comput Chem. 2005. PMID: 16200636 Free PMC article.

6

Binding region of alanopine dehydrogenase predicted by unbiased molecular dynamics simulations of ligand diffusion.

Gohlke H, Hergert U, Meyer T, Mulnaes D, Grieshaber MK, Smits SH, Schmitt L. Gohlke H, et al. J Chem Inf Model. 2013 Oct 28;53(10):2493-8. doi: 10.1021/ci400370y. Epub 2013 Sep 25. J Chem Inf Model. 2013. PMID: 24066861

7

MMPBSA.py: An Efficient Program for End-State Free Energy Calculations.

Miller BR 3rd, McGee TD Jr, Swails JM, Homeyer N, Gohlke H, Roitberg AE. Miller BR 3rd, et al. Among authors: gohlke h. J Chem Theory Comput. 2012 Sep 11;8(9):3314-21. doi: 10.1021/ct300418h. Epub 2012 Aug 16. J Chem Theory Comput. 2012. PMID: 26605738

8

PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein-Lipid-Bilayer System Building.

Schott-Verdugo S, Gohlke H. Schott-Verdugo S, et al. Among authors: gohlke h. J Chem Inf Model. 2019 Jun 24;59(6):2522-2528. doi: 10.1021/acs.jcim.9b00269. Epub 2019 Jun 12. J Chem Inf Model. 2019. PMID: 31120747

9

Structural Model of the ETR1 Ethylene Receptor Transmembrane Sensor Domain.

Schott-Verdugo S, Müller L, Classen E, Gohlke H, Groth G. Schott-Verdugo S, et al. Among authors: gohlke h. Sci Rep. 2019 Jun 20;9(1):8869. doi: 10.1038/s41598-019-45189-w. Sci Rep. 2019. PMID: 31222090 Free PMC article.

10

AMBER-DYES in AMBER: Implementation of fluorophore and linker parameters into AmberTools.

Schepers B, Gohlke H. Schepers B, et al. Among authors: gohlke h. J Chem Phys. 2020 Jun 14;152(22):221103. doi: 10.1063/5.0007630. J Chem Phys. 2020. PMID: 32534525

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

394 results

Search Page