Klähn M - Search Results

1

On possible pitfalls in ab initio quantum mechanics/molecular mechanics minimization approaches for studies of enzymatic reactions.

Klähn M, Braun-Sand S, Rosta E, Warshel A. Klähn M, et al. J Phys Chem B. 2005 Aug 18;109(32):15645-50. doi: 10.1021/jp0521757. J Phys Chem B. 2005. PMID: 16852982 Free PMC article.

2

Atomistic Characterization of Healthy and Damaged Hair Surfaces: A Molecular Dynamics Simulation Study of Fatty Acids on Protein Layer.

Wang Q, Phang JM, Chakraborty S, Zhang L, Klähn M, Nalaparaju A, Lim FCH. Wang Q, et al. Among authors: klahn m. Chembiochem. 2024 Aug 1;25(15):e202400128. doi: 10.1002/cbic.202400128. Epub 2024 Jul 9. Chembiochem. 2024. PMID: 38842537

3

Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions.

Rosta E, Klähn M, Warshel A. Rosta E, et al. Among authors: klahn m. J Phys Chem B. 2006 Feb 16;110(6):2934-41. doi: 10.1021/jp057109j. J Phys Chem B. 2006. PMID: 16471904

4

On the mechanism of hydrolysis of phosphate monoesters dianions in solutions and proteins.

Klähn M, Rosta E, Warshel A. Klähn M, et al. J Am Chem Soc. 2006 Nov 29;128(47):15310-23. doi: 10.1021/ja065470t. J Am Chem Soc. 2006. PMID: 17117884

5

Magnesium-cationic dummy atom molecules enhance representation of DNA polymerase beta in molecular dynamics simulations: improved accuracy in studies of structural features and mutational effects.

Oelschlaeger P, Klahn M, Beard WA, Wilson SH, Warshel A. Oelschlaeger P, et al. Among authors: klahn m. J Mol Biol. 2007 Feb 16;366(2):687-701. doi: 10.1016/j.jmb.2006.10.095. Epub 2006 Nov 3. J Mol Biol. 2007. PMID: 17174326 Free PMC article.

6

Structural Dynamics and Catalytic Mechanism of ATP13A2 (PARK9) from Simulations.

Mateeva T, Klähn M, Rosta E. Mateeva T, et al. Among authors: klahn m. J Phys Chem B. 2021 Nov 4;125(43):11835-11847. doi: 10.1021/acs.jpcb.1c05337. Epub 2021 Oct 22. J Phys Chem B. 2021. PMID: 34676749

7

Proton transfer between tryptophan and ionic liquid solvents studied with molecular dynamics simulations.

Klähn M, Seduraman A, Wu P. Klähn M, et al. J Phys Chem B. 2011 Jun 30;115(25):8231-41. doi: 10.1021/jp202486j. Epub 2011 Jun 2. J Phys Chem B. 2011. PMID: 21591787

8

What determines the miscibility of ionic liquids with water? Identification of the underlying factors to enable a straightforward prediction.

Klähn M, Stüber C, Seduraman A, Wu P. Klähn M, et al. J Phys Chem B. 2010 Mar 4;114(8):2856-68. doi: 10.1021/jp1000557. J Phys Chem B. 2010. PMID: 20146539

9

Extraction of tryptophan with ionic liquids studied with molecular dynamics simulations.

Seduraman A, Wu P, Klähn M. Seduraman A, et al. Among authors: klahn m. J Phys Chem B. 2012 Jan 12;116(1):296-304. doi: 10.1021/jp206748z. Epub 2011 Dec 19. J Phys Chem B. 2012. PMID: 22136607

10

What Determines CO₂ Solubility in Ionic Liquids? A Molecular Simulation Study.

Klähn M, Seduraman A. Klähn M, et al. J Phys Chem B. 2015 Aug 6;119(31):10066-78. doi: 10.1021/acs.jpcb.5b03674. Epub 2015 Jul 22. J Phys Chem B. 2015. PMID: 26168324

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