Warshel A - Search Results

1

Biochemical and Computational Characterization of Haloalkane Dehalogenase Variants Designed by Generative AI: Accelerating the S_N2 Step.

Gelfand N, Orel V, Cui W, Damborský J, Li C, Prokop Z, Xie WJ, Warshel A. Gelfand N, et al. Among authors: warshel a. J Am Chem Soc. 2025 Jan 22;147(3):2747-2755. doi: 10.1021/jacs.4c15551. Epub 2025 Jan 10. J Am Chem Soc. 2025. PMID: 39792627

2

How much do enzymes really gain by restraining their reacting fragments?

Shurki A, Strajbl M, Villà J, Warshel A. Shurki A, et al. Among authors: warshel a. J Am Chem Soc. 2002 Apr 17;124(15):4097-107. doi: 10.1021/ja012230z. J Am Chem Soc. 2002. PMID: 11942849

3

Apparent NAC effect in chorismate mutase reflects electrostatic transition state stabilization.

Strajbl M, Shurki A, Kato M, Warshel A. Strajbl M, et al. Among authors: warshel a. J Am Chem Soc. 2003 Aug 27;125(34):10228-37. doi: 10.1021/ja0356481. J Am Chem Soc. 2003. PMID: 12926945

4

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

5

Solute solvent dynamics and energetics in enzyme catalysis: the S(N)2 reaction of dehalogenase as a general benchmark.

Olsson MH, Warshel A. Olsson MH, et al. Among authors: warshel a. J Am Chem Soc. 2004 Nov 24;126(46):15167-79. doi: 10.1021/ja047151c. J Am Chem Soc. 2004. PMID: 15548014

6

Exploring the challenges of computational enzyme design by rebuilding the active site of a dehalogenase.

Jindal G, Slanska K, Kolev V, Damborsky J, Prokop Z, Warshel A. Jindal G, et al. Among authors: warshel a. Proc Natl Acad Sci U S A. 2019 Jan 8;116(2):389-394. doi: 10.1073/pnas.1804979115. Epub 2018 Dec 26. Proc Natl Acad Sci U S A. 2019. PMID: 30587585 Free PMC article.

7

Predicting Mutational Effects on Receptor Binding of the Spike Protein of SARS-CoV-2 Variants.

Bai C, Wang J, Chen G, Zhang H, An K, Xu P, Du Y, Ye RD, Saha A, Zhang A, Warshel A. Bai C, et al. Among authors: warshel a. J Am Chem Soc. 2021 Oct 27;143(42):17646-17654. doi: 10.1021/jacs.1c07965. Epub 2021 Oct 14. J Am Chem Soc. 2021. PMID: 34648291 Free PMC article.

8

Effect of Environmental Factors on the Catalytic Activity of Intramembrane Serine Protease.

Asadi M, Oanca G, Warshel A. Asadi M, et al. Among authors: warshel a. J Am Chem Soc. 2022 Jan 26;144(3):1251-1257. doi: 10.1021/jacs.1c10494. Epub 2022 Jan 13. J Am Chem Soc. 2022. PMID: 35023734 Free PMC article.

9

Electrostatic influence on IL-1 transport through the GSDMD pore.

Xie WJ, Xia S, Warshel A, Wu H. Xie WJ, et al. Among authors: warshel a. Proc Natl Acad Sci U S A. 2022 Feb 8;119(6):e2120287119. doi: 10.1073/pnas.2120287119. Proc Natl Acad Sci U S A. 2022. PMID: 35115408 Free PMC article.

10

Enhancing computational enzyme design by a maximum entropy strategy.

Xie WJ, Asadi M, Warshel A. Xie WJ, et al. Among authors: warshel a. Proc Natl Acad Sci U S A. 2022 Feb 15;119(7):e2122355119. doi: 10.1073/pnas.2122355119. Proc Natl Acad Sci U S A. 2022. PMID: 35135886 Free PMC article.

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