| The hydrophobic effect and the role of cosolvents NFA van der Vegt, D Nayar The Journal of Physical Chemistry B 121 (43), 9986-9998, 2017 | 109 | 2017 |
| Convergence of Kirkwood–Buff integrals of ideal and nonideal aqueous solutions using molecular dynamics simulations J Milzetti, D Nayar, NFA van der Vegt The Journal of Physical Chemistry B 122 (21), 5515-5526, 2018 | 77 | 2018 |
| Water and water-like liquids: Relationships between structure, entropy and mobility D Nayar, C Chakravarty Physical Chemistry Chemical Physics 15 (34), 14162-14177, 2013 | 77 | 2013 |
| Water and other tetrahedral liquids: Order, anomalies and solvation BS Jabes, D Nayar, D Dhabal, V Molinero, C Chakravarty Journal of Physics: Condensed Matter 24 (28), 284116, 2012 | 59 | 2012 |
| Comparison of tetrahedral order, liquid state anomalies, and hydration behavior of mTIP3P and TIP4P water models D Nayar, M Agarwal, C Chakravarty Journal of chemical theory and computation 7 (10), 3354-3367, 2011 | 57 | 2011 |
| Molecular origin of urea driven hydrophobic polymer collapse and unfolding depending on side chain chemistry D Nayar, A Folberth, NFA van der Vegt Physical Chemistry Chemical Physics 19 (28), 18156-18161, 2017 | 42 | 2017 |
| Cosolvent effects on polymer hydration drive hydrophobic collapse D Nayar, NFA van der Vegt The Journal of Physical Chemistry B 122 (13), 3587-3595, 2018 | 35 | 2018 |
| Intrinsic conformational preferences and interactions in α-synuclein fibrils: insights from molecular dynamics simulations IM Ilie, D Nayar, WK Den Otter, NFA Van Der Vegt, WJ Briels Journal of chemical theory and computation 14 (6), 3298-3310, 2018 | 24 | 2018 |
| Sensitivity of local hydration behaviour and conformational preferences of peptides to choice of water model D Nayar, C Chakravarty Physical Chemistry Chemical Physics 16 (21), 10199-10213, 2014 | 24 | 2014 |
| Comparison of hydration behavior and conformational preferences of the Trp-cage mini-protein in different rigid-body water models M Gupta, D Nayar, C Chakravarty, S Bandyopadhyay Physical Chemistry Chemical Physics 18 (48), 32796-32813, 2016 | 22 | 2016 |
| A cosolvent surfactant mechanism affects polymer collapse in miscible good solvents S Bharadwaj, D Nayar, C Dalgicdir, NFA van der Vegt Communications Chemistry 3, 165, 2020 | 20 | 2020 |
| An interplay of excluded-volume and polymer–(co)solvent attractive interactions regulates polymer collapse in mixed solvents S Bharadwaj, D Nayar, C Dalgicdir, NFA van der Vegt The Journal of Chemical Physics 154, 134903, 2021 | 18 | 2021 |
| Current advances in bio-fabricated quantum dots emphasising the study of mechanisms to diversify their catalytic and biomedical applications R Mahle, P Kumbhakar, D Nayar, TN Narayanan, KK Sadasivuni, ... Dalton Transactions 50 (40), 14062-14080, 2021 | 13 | 2021 |
| Relating structure, entropy, and energy of solvation of nanoscale solutes: Application to gold nanoparticle dispersions D Nayar, HOS Yadav, BS Jabes, C Chakravarty The Journal of Physical Chemistry B 116 (43), 13124-13132, 2012 | 13 | 2012 |
| PLAS-5k: Dataset of Protein-Ligand Affinities from Molecular Dynamics for Machine Learning Applications DB Korlepara, CS Vasavi, S Jeurkar, PK Pal, S Roy, S Mehta, S Sharma, ... Scientific Data (Nature) 9, 548, 2022 | 12 | 2022 |
| Latent Biases in Machine Learning Models for Predicting Binding Affinities Using Popular Data Sets GC Kanakala, R Aggarwal, D Nayar, UD Priyakumar ACS Omega 8 (2), 2389–2397, 2023 | 10 | 2023 |
| Small crowder interactions can drive hydrophobic polymer collapse as well as unfolding D Nayar Physical Chemistry Chemical Physics 22 (32), 18091-18101, 2020 | 9 | 2020 |
| Free energy landscapes of alanine oligopeptides in rigid-body and hybrid water models D Nayar, C Chakravarty The Journal of Physical Chemistry B 119 (34), 11106-11120, 2015 | 8 | 2015 |
| Molecular Crowders Can Induce Collapse in Hydrophilic Polymers via Soft Attractive Interactions D Nayar J. Phys. Chem. B 127, 6265, 2023 | 5 | 2023 |
| Crowding effects on water-mediated hydrophobic interactions R Sahu, D Nayar The Journal of Chemical Physics 155, 024903, 2021 | 5 | 2021 |
Nico van der VegtProfessor of Physical Chemistry, Technical University of Darmstadtכתובת אימייל מאומתת בדומיין cpc.tu-darmstadt.de
