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Surface single-molecule dynamics controlled by entropy at low temperatures.

Gehrig JC, Penedo M, Parschau M, Schwenk J, Marioni MA, Hudson EW, Hug HJ.

Nat Commun. 2017 Feb 9;8:14404. doi: 10.1038/ncomms14404.


Perspective: Defining and quantifying the role of dynamics in enzyme catalysis.

Warshel A, Bora RP.

J Chem Phys. 2016 May 14;144(18):180901. doi: 10.1063/1.4947037. Review.


Dispelling the effects of a sorceress in enzyme catalysis.

Mulholland AJ.

Proc Natl Acad Sci U S A. 2016 Mar 1;113(9):2328-30. doi: 10.1073/pnas.1601276113. Epub 2016 Feb 16. No abstract available.


The entropic contributions in vitamin B12 enzymes still reflect the electrostatic paradigm.

Schopf P, Mills MJ, Warshel A.

Proc Natl Acad Sci U S A. 2015 Apr 7;112(14):4328-33. doi: 10.1073/pnas.1503828112. Epub 2015 Mar 24.


Methyltransferases do not work by compression, cratic, or desolvation effects, but by electrostatic preorganization.

Lameira J, Bora RP, Chu ZT, Warshel A.

Proteins. 2015 Feb;83(2):318-30. doi: 10.1002/prot.24717. Epub 2015 Jan 7.


Computational study on substrate specificity of a novel cysteine protease 1 precursor from Zea mays.

Liu H, Chen L, Li Q, Zheng M, Liu J.

Int J Mol Sci. 2014 Jun 11;15(6):10459-78. doi: 10.3390/ijms150610459.


Drugs for allosteric sites on receptors.

Wenthur CJ, Gentry PR, Mathews TP, Lindsley CW.

Annu Rev Pharmacol Toxicol. 2014;54:165-84. doi: 10.1146/annurev-pharmtox-010611-134525. Epub 2013 Oct 2. Review.


Biapenem inactivation by B2 metallo β-lactamases: energy landscape of the hydrolysis reaction.

Ackerman SH, Gatti DL.

PLoS One. 2013;8(1):e55136. doi: 10.1371/journal.pone.0055136. Epub 2013 Jan 24.


Electrostatic origin of the catalytic effect of a supramolecular host catalyst.

Frushicheva MP, Mukherjee S, Warshel A.

J Phys Chem B. 2012 Nov 15;116(45):13353-60. doi: 10.1021/jp3084327. Epub 2012 Nov 5.


Molecular modeling to provide insight into the substrate binding and catalytic mechanism of human biliverdin-IXα reductase.

Fu G, Liu H, Doerksen RJ.

J Phys Chem B. 2012 Aug 16;116(32):9580-94. doi: 10.1021/jp301456j. Epub 2012 Aug 7.


Determinants of reactivity and selectivity in soluble epoxide hydrolase from quantum mechanics/molecular mechanics modeling.

Lonsdale R, Hoyle S, Grey DT, Ridder L, Mulholland AJ.

Biochemistry. 2012 Feb 28;51(8):1774-86. doi: 10.1021/bi201722j. Epub 2012 Feb 10.


Biapenem inactivation by B2 metallo β-lactamases: energy landscape of the post-hydrolysis reactions.

Gatti DL.

PLoS One. 2012;7(1):e30079. doi: 10.1371/journal.pone.0030079. Epub 2012 Jan 12.


Catalysis by dihydrofolate reductase and other enzymes arises from electrostatic preorganization, not conformational motions.

Adamczyk AJ, Cao J, Kamerlin SC, Warshel A.

Proc Natl Acad Sci U S A. 2011 Aug 23;108(34):14115-20. doi: 10.1073/pnas.1111252108. Epub 2011 Aug 10.


Temperature dependence of the kinetic isotope effects in thymidylate synthase. A theoretical study.

Kanaan N, Ferrer S, Martí S, Garcia-Viloca M, Kohen A, Moliner V.

J Am Chem Soc. 2011 May 4;133(17):6692-702. doi: 10.1021/ja1114369. Epub 2011 Apr 8.


Molecular enzymology of 5-aminolevulinate synthase, the gatekeeper of heme biosynthesis.

Hunter GA, Ferreira GC.

Biochim Biophys Acta. 2011 Nov;1814(11):1467-73. doi: 10.1016/j.bbapap.2010.12.015. Epub 2011 Jan 6. Review.


Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues.

Kamerlin SC, Mavri J, Warshel A.

FEBS Lett. 2010 Jul 2;584(13):2759-66. doi: 10.1016/j.febslet.2010.04.062. Epub 2010 Apr 29. Review.


At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?

Kamerlin SC, Warshel A.

Proteins. 2010 May 1;78(6):1339-75. doi: 10.1002/prot.22654. Review.

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