Haldar S - Search Results

1

Mechanistic Insights into the Ligand-Induced Unfolding of an RNA G-Quadruplex.

Haldar S, Zhang Y, Xia Y, Islam B, Liu S, Gervasio FL, Mulholland AJ, Waller ZAE, Wei D, Haider S. Haldar S, et al. J Am Chem Soc. 2022 Jan 19;144(2):935-950. doi: 10.1021/jacs.1c11248. Epub 2022 Jan 6. J Am Chem Soc. 2022. PMID: 34989224

2

A Multiscale Simulation Approach to Modeling Drug-Protein Binding Kinetics.

Haldar S, Comitani F, Saladino G, Woods C, van der Kamp MW, Mulholland AJ, Gervasio FL. Haldar S, et al. J Chem Theory Comput. 2018 Nov 13;14(11):6093-6101. doi: 10.1021/acs.jctc.8b00687. Epub 2018 Oct 2. J Chem Theory Comput. 2018. PMID: 30208708

3

A Photoresponsive Stiff-Stilbene Ligand Fuels the Reversible Unfolding of G-Quadruplex DNA.

O'Hagan MP, Haldar S, Duchi M, Oliver TAA, Mulholland AJ, Morales JC, Galan MC. O'Hagan MP, et al. Among authors: haldar s. Angew Chem Int Ed Engl. 2019 Mar 22;58(13):4334-4338. doi: 10.1002/anie.201900740. Epub 2019 Feb 20. Angew Chem Int Ed Engl. 2019. PMID: 30682233 Free PMC article.

4

Enhanced sampling molecular dynamics simulations correctly predict the diverse activities of a series of stiff-stilbene G-quadruplex DNA ligands.

O'Hagan MP, Haldar S, Morales JC, Mulholland AJ, Galan MC. O'Hagan MP, et al. Among authors: haldar s. Chem Sci. 2020 Nov 26;12(4):1415-1426. doi: 10.1039/d0sc05223j. Chem Sci. 2020. PMID: 34163904 Free PMC article.

5

Visible-light photoswitching of ligand binding mode suggests G-quadruplex DNA as a target for photopharmacology.

O'Hagan MP , Ramos-Soriano J , Haldar S , Sheikh S , Morales JC , Mulholland AJ , Galan MC . O'Hagan MP , et al. Among authors: haldar s. Chem Commun (Camb). 2020 May 11;56(38):5186-5189. doi: 10.1039/d0cc01581d. Epub 2020 Apr 8. Chem Commun (Camb). 2020. PMID: 32267261

6

Multiscale simulation approaches to modeling drug-protein binding.

Jagger BR, Kochanek SE, Haldar S, Amaro RE, Mulholland AJ. Jagger BR, et al. Among authors: haldar s. Curr Opin Struct Biol. 2020 Apr;61:213-221. doi: 10.1016/j.sbi.2020.01.014. Epub 2020 Feb 26. Curr Opin Struct Biol. 2020. PMID: 32113133 Review.

7

Insights into Stability and Folding of GNRA and UNCG Tetraloops Revealed by Microsecond Molecular Dynamics and Well-Tempered Metadynamics.

Haldar S, Kührová P, Banáš P, Spiwok V, Šponer J, Hobza P, Otyepka M. Haldar S, et al. J Chem Theory Comput. 2015 Aug 11;11(8):3866-77. doi: 10.1021/acs.jctc.5b00010. J Chem Theory Comput. 2015. PMID: 26574468

8

SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses.

Pecina A, Haldar S, Fanfrlík J, Meier R, Řezáč J, Lepšík M, Hobza P. Pecina A, et al. Among authors: haldar s. J Chem Inf Model. 2017 Feb 27;57(2):127-132. doi: 10.1021/acs.jcim.6b00513. Epub 2017 Jan 17. J Chem Inf Model. 2017. PMID: 28045518

9

The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition.

Fanfrlík J, Ruiz FX, Kadlčíková A, Řezáč J, Cousido-Siah A, Mitschler A, Haldar S, Lepšík M, Kolář MH, Majer P, Podjarny AD, Hobza P. Fanfrlík J, et al. Among authors: haldar s. ACS Chem Biol. 2015 Jul 17;10(7):1637-42. doi: 10.1021/acschembio.5b00151. Epub 2015 May 6. ACS Chem Biol. 2015. PMID: 25919404

10

A comparison of ab initio quantum-mechanical and experimental D0 binding energies of eleven H-bonded and eleven dispersion-bound complexes.

Haldar S, Gnanasekaran R, Hobza P. Haldar S, et al. Phys Chem Chem Phys. 2015 Oct 28;17(40):26645-52. doi: 10.1039/c5cp04427h. Phys Chem Chem Phys. 2015. PMID: 26392236

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