Haldar S - Search Results

1

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.

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

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.

4

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

5

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

6

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.

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

Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.

Hylsová M, Carbain B, Fanfrlík J, Musilová L, Haldar S, Köprülüoğlu C, Ajani H, Brahmkshatriya PS, Jorda R, Kryštof V, Hobza P, Echalier A, Paruch K, Lepšík M. Hylsová M, et al. Among authors: haldar s. Eur J Med Chem. 2017 Jan 27;126:1118-1128. doi: 10.1016/j.ejmech.2016.12.023. Epub 2016 Dec 11. Eur J Med Chem. 2017. PMID: 28039837

9

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

10

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

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