Klähn M - Search Results

1

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

2

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

3

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.

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

A force field for guanidinium-based ionic liquids that utilizes the electron charge distribution of the actual liquid: a molecular simulation study.

Klähn M, Seduraman A, Wu P. Klähn M, et al. J Phys Chem B. 2008 Sep 4;112(35):10989-1004. doi: 10.1021/jp801280s. Epub 2008 Aug 7. J Phys Chem B. 2008. PMID: 18683968

6

A model for self-diffusion of guanidinium-based ionic liquids: a molecular simulation study.

Klähn M, Seduraman A, Wu P. Klähn M, et al. J Phys Chem B. 2008 Nov 6;112(44):13849-61. doi: 10.1021/jp8048845. Epub 2008 Oct 15. J Phys Chem B. 2008. PMID: 18855466

7

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

8

On the different roles of anions and cations in the solvation of enzymes in ionic liquids.

Klähn M, Lim GS, Seduraman A, Wu P. Klähn M, et al. Phys Chem Chem Phys. 2011 Jan 28;13(4):1649-62. doi: 10.1039/c0cp01509a. Epub 2010 Dec 6. Phys Chem Chem Phys. 2011. PMID: 21132189

9

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

10

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

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