Warshel A - 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. Among authors: warshel a. 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

Computer simulations of enzymatic reactions: examination of linear free-energy relationships and quantum-mechanical corrections in the initial proton-transfer step of carbonic anhydrase.

Warshel A, Hwang JK, Aqvist J. Warshel A, et al. Faraday Discuss. 1992;(93):225-38. doi: 10.1039/fd9929300225. Faraday Discuss. 1992. PMID: 1337846

3

On the mechanism of guanosine triphosphate hydrolysis in ras p21 proteins.

Langen R, Schweins T, Warshel A. Langen R, et al. Among authors: warshel a. Biochemistry. 1992 Sep 22;31(37):8691-6. doi: 10.1021/bi00152a002. Biochemistry. 1992. PMID: 1390653

4

Computer simulations of electron-transfer reactions in solution and in photosynthetic reaction centers.

Warshel A, Parson WW. Warshel A, et al. Annu Rev Phys Chem. 1991;42:279-309. doi: 10.1146/annurev.pc.42.100191.001431. Annu Rev Phys Chem. 1991. PMID: 1747189 Review. No abstract available.

5

Ab initio calculations of free energy barriers for chemical reactions in solution: proton transfer in [FHF]-.

Muller RP, Warshel A. Muller RP, et al. Among authors: warshel a. Pac Symp Biocomput. 1996:524-38. Pac Symp Biocomput. 1996. PMID: 9390256 Free article.

6

Computer simulations of enzyme catalysis: methods, progress, and insights.

Warshel A. Warshel A. Annu Rev Biophys Biomol Struct. 2003;32:425-43. doi: 10.1146/annurev.biophys.32.110601.141807. Epub 2003 Feb 5. Annu Rev Biophys Biomol Struct. 2003. PMID: 12574064 Review.

7

Structure/function correlations of proteins using MM, QM/MM, and related approaches: methods, concepts, pitfalls, and current progress.

Shurki A, Warshel A. Shurki A, et al. Among authors: warshel a. Adv Protein Chem. 2003;66:249-313. doi: 10.1016/s0065-3233(03)66007-9. Adv Protein Chem. 2003. PMID: 14631821 Review. No abstract available.

8

Simulating large nuclear quantum mechanical corrections in hydrogen atom transfer reactions in metalloenzymes.

Olsson MH, Siegbahn PE, Warshel A. Olsson MH, et al. Among authors: warshel a. J Biol Inorg Chem. 2004 Jan;9(1):96-9. doi: 10.1007/s00775-003-0503-2. Epub 2003 Dec 9. J Biol Inorg Chem. 2004. PMID: 14663649

9

Simulations of the large kinetic isotope effect and the temperature dependence of the hydrogen atom transfer in lipoxygenase.

Olsson MH, Siegbahn PE, Warshel A. Olsson MH, et al. Among authors: warshel a. J Am Chem Soc. 2004 Mar 10;126(9):2820-8. doi: 10.1021/ja037233l. J Am Chem Soc. 2004. PMID: 14995199

10

Studies of proton translocations in biological systems: simulating proton transport in carbonic anhydrase by EVB-based models.

Braun-Sand S, Strajbl M, Warshel A. Braun-Sand S, et al. Among authors: warshel a. Biophys J. 2004 Oct;87(4):2221-39. doi: 10.1529/biophysj.104.043257. Biophys J. 2004. PMID: 15454425 Free PMC article.

The microscopic empirical valence bond (Warshel, A., and R. M. Weiss. 1980. J. Am. Chem. Soc. 102:6218-6226; and Aqvist, J., and A. ...Alternatively, one can reduce the empirical valence bond (EVB) to the modified Marcus' relationship and use semimacroscopic …

The microscopic empirical valence bond (Warshel, A., and R. M. Weiss. 1980. J. Am. Chem. Soc. 102:6218-6226; and Aqvist, J., a …

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