Karplus M - Search Results

1

Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size.

El Hage K, Hédin F, Gupta PK, Meuwly M, Karplus M. El Hage K, et al. Among authors: karplus m. Elife. 2018 Jul 12;7:e35560. doi: 10.7554/eLife.35560. Elife. 2018. PMID: 29998846 Free PMC article.

2

Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'.

El Hage K, Hédin F, Gupta PK, Meuwly M, Karplus M. El Hage K, et al. Among authors: karplus m. Elife. 2019 Jun 20;8:e45318. doi: 10.7554/eLife.45318. Elife. 2019. PMID: 31219783 Free PMC article.

3

Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin.

Pezzella M, El Hage K, Niesen MJM, Shin S, Willard AP, Meuwly M, Karplus M. Pezzella M, et al. Among authors: karplus m. J Phys Chem B. 2020 Jul 30;124(30):6540-6554. doi: 10.1021/acs.jpcb.0c04320. Epub 2020 Jul 20. J Phys Chem B. 2020. PMID: 32589026

4

The functional role of the hemoglobin-water interface.

Meuwly M, Karplus M. Meuwly M, et al. Among authors: karplus m. Mol Aspects Med. 2022 Apr;84:101042. doi: 10.1016/j.mam.2021.101042. Epub 2021 Oct 29. Mol Aspects Med. 2022. PMID: 34756740 Review.

5

A comparison of the dynamic behavior of monomeric and dimeric insulin shows structural rearrangements in the active monomer.

Zoete V, Meuwly M, Karplus M. Zoete V, et al. Among authors: karplus m. J Mol Biol. 2004 Sep 17;342(3):913-29. doi: 10.1016/j.jmb.2004.07.033. J Mol Biol. 2004. PMID: 15342246

6

Potential energy surface and molecular dynamics of MbNO: existence of an unsuspected FeON minimum.

Nutt DR, Karplus M, Meuwly M. Nutt DR, et al. Among authors: karplus m. J Phys Chem B. 2005 Nov 10;109(44):21118-25. doi: 10.1021/jp0523975. J Phys Chem B. 2005. PMID: 16853735

7

NO rebinding to myoglobin: a reactive molecular dynamics study.

Meuwly M, Becker OM, Stote R, Karplus M. Meuwly M, et al. Among authors: karplus m. Biophys Chem. 2002 Jul 10;98(1-2):183-207. doi: 10.1016/s0301-4622(02)00093-5. Biophys Chem. 2002. PMID: 12128198

8

Study of the insulin dimerization: binding free energy calculations and per-residue free energy decomposition.

Zoete V, Meuwly M, Karplus M. Zoete V, et al. Among authors: karplus m. Proteins. 2005 Oct 1;61(1):79-93. doi: 10.1002/prot.20528. Proteins. 2005. PMID: 16080143

9

Theoretical investigations of Ferredoxin I: the possible role of internal water molecules on the coupled electron proton transfer reaction.

Meuwly M, Karplus M. Meuwly M, et al. Among authors: karplus m. Faraday Discuss. 2003;124:297-313; discussion 343-52, 453-5. doi: 10.1039/b211407k. Faraday Discuss. 2003. PMID: 14527222

10

Theoretical investigations on Azotobacter vinelandii ferredoxin I: effects of electron transfer on protein dynamics.

Meuwly M, Karplus M. Meuwly M, et al. Among authors: karplus m. Biophys J. 2004 Apr;86(4):1987-2007. doi: 10.1016/S0006-3495(04)74261-7. Biophys J. 2004. PMID: 15041642 Free PMC article.

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