Monard G - Search Results

1

Rationalization of the pKa values of alcohols and thiols using atomic charge descriptors and its application to the prediction of amino acid pKa's.

Ugur I, Marion A, Parant S, Jensen JH, Monard G. Ugur I, et al. Among authors: monard g. J Chem Inf Model. 2014 Aug 25;54(8):2200-13. doi: 10.1021/ci500079w. Epub 2014 Aug 13. J Chem Inf Model. 2014. PMID: 25089727

2

Initiation of the reaction of deamidation in triosephosphate isomerase: investigations by means of molecular dynamics simulations.

Ugur I, Aviyente V, Monard G. Ugur I, et al. Among authors: monard g. J Phys Chem B. 2012 Jun 7;116(22):6288-301. doi: 10.1021/jp3013305. Epub 2012 May 22. J Phys Chem B. 2012. PMID: 22574817

3

Water interactions with hydrophobic groups: assessment and recalibration of semiempirical molecular orbital methods.

Marion A, Monard G, Ruiz-López MF, Ingrosso F. Marion A, et al. Among authors: monard g. J Chem Phys. 2014 Jul 21;141(3):034106. doi: 10.1063/1.4886655. J Chem Phys. 2014. PMID: 25053300

4

Why does Asn71 deamidate faster than Asn15 in the enzyme triosephosphate isomerase? Answers from microsecond molecular dynamics simulation and QM/MM free energy calculations.

Ugur I, Marion A, Aviyente V, Monard G. Ugur I, et al. Among authors: monard g. Biochemistry. 2015 Feb 17;54(6):1429-39. doi: 10.1021/bi5008047. Epub 2015 Feb 3. Biochemistry. 2015. PMID: 25602614

5

Digitizing Poly-l-lysine Dendrigrafts: From Experimental Data to Molecular Dynamics Simulations.

Francoia JP, Rossi JC, Monard G, Vial L. Francoia JP, et al. Among authors: monard g. J Chem Inf Model. 2017 Sep 25;57(9):2173-2180. doi: 10.1021/acs.jcim.7b00258. Epub 2017 Sep 12. J Chem Inf Model. 2017. PMID: 28853871

6

Semi-Empirical Born-Oppenheimer Molecular Dynamics (SEBOMD) within the Amber Biomolecular Package.

Marion A, Gokcan H, Monard G. Marion A, et al. Among authors: monard g. J Chem Inf Model. 2019 Jan 28;59(1):206-214. doi: 10.1021/acs.jcim.8b00605. Epub 2018 Nov 27. J Chem Inf Model. 2019. PMID: 30433776

7

Using Atomic Charges to Describe the pK_a of Carboxylic Acids.

Haslak ZP, Zareb S, Dogan I, Aviyente V, Monard G. Haslak ZP, et al. Among authors: monard g. J Chem Inf Model. 2021 Jun 28;61(6):2733-2743. doi: 10.1021/acs.jcim.1c00059. Epub 2021 Jun 17. J Chem Inf Model. 2021. PMID: 34137248

8

Impact of Deamidation on the Structure and Function of Antiapoptotic Bcl-x_L.

Tanriver G, Monard G, Catak S. Tanriver G, et al. Among authors: monard g. J Chem Inf Model. 2022 Jan 10;62(1):102-115. doi: 10.1021/acs.jcim.1c00808. Epub 2021 Dec 23. J Chem Inf Model. 2022. PMID: 34942070

9

Quantum Mechanical Prediction of Dissociation Constants for Thiazol-2-imine Derivatives.

Arslan E, Haslak ZP, Monard G, Dogan I, Aviyente V. Arslan E, et al. Among authors: monard g. J Chem Inf Model. 2023 May 22;63(10):2992-3004. doi: 10.1021/acs.jcim.2c01468. Epub 2023 May 1. J Chem Inf Model. 2023. PMID: 37126823 Free PMC article.

10

Theoretical study of the reduction mechanism of sulfoxides by thiols.

Balta B, Monard G, Ruiz-López MF, Antoine M, Gand A, Boschi-Muller S, Branlant G. Balta B, et al. Among authors: monard g. J Phys Chem A. 2006 Jun 22;110(24):7628-36. doi: 10.1021/jp0573036. J Phys Chem A. 2006. PMID: 16774207

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